benzyl (2S)-2-[4-hydroxy-N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]-3-methylbutanoate

• ChemBase编号: 171438
• 分子式: C31H35N5O4
• 平均质量: 541.6407
• 单一同位素质量: 541.26890463
• SMILES: C(N(C(=O)CCC(O)C)[C@@H](C(C)C)C(=O)OCc1ccccc1)c1ccc(cc1)c1ccccc1c1nnn[nH]1
• Canonical SMILES: CC(CCC(=O)N([C@H](C(=O)OCc1ccccc1)C(C)C)Cc1ccc(cc1)c1ccccc1c1[nH]nnn1)O
• InChI: InChI=1S/C31H35N5O4/c1-21(2)29(31(39)40-20-24-9-5-4-6-10-24)36(28(38)18-13-22(3)37)19-23-14-16-25(17-15-23)26-11-7-8-12-27(26)30-32-34-35-33-30/h4-12,14-17,21-22,29,37H,13,18-20H2,1-3H3,(H,32,33,34,35)/t22?,29-/m0/s1
• InChIKey: SBTQJNOSFHANBX-JKDDQTOVSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2S)-2-[4-hydroxy-N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]-3-methylbutanoate
• IUPAC传统名: benzyl (2S)-2-[4-hydroxy-N-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]-3-methylbutanoate
• 别名: N-(4-Hydroxy-1-oxopentyl)-N-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-L-valine Benzyl Ester; (S)-2-{(4-Hydroxypentanoyl)-[2’-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]amino}-3-methylbutyric Acid Benzyl Ester; 4-Hydroxy Valsartan Benzyl Ester, Mixture of Diastereomers

登记号

• CAS号: 1356929-45-7
• PubChem SID: 164227348
• PubChem CID: 46781926

理论计算性质

• Acid pKa: 4.2325983
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.870807
• LogD (pH = 7.4): 3.3988109
• Log P: 4.9989333
• 摩尔折射率: 165.9015 cm^3
• 极化性: 60.894714 Å^3
• 极化表面积: 121.3 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide; Dimethylformamide; Methanol
• 外观: Off-White Solid
• 熔点: 76-78°C

安全信息

• 保存条件: Refrigerator