methyl (2S)-1-[(4-{[4-(propan-2-yloxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 319718
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: N1([C@H](C(=O)OC)CCC1)Cc1cc2CN(Cc3ccc(OC(C)C)cc3)CCOc2cc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C26H34N2O4/c1-19(2)32-23-9-6-20(7-10-23)16-27-13-14-31-25-11-8-21(15-22(25)18-27)17-28-12-4-5-24(28)26(29)30-3/h6-11,15,19,24H,4-5,12-14,16-18H2,1-3H3/t24-/m0/s1
• InChIKey: IWGRNWSAKLUOJT-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[(4-{[4-(propan-2-yloxy)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-({4-[(4-isopropoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-{[4-(4-isopropoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-L-prolinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4420623
• LogD (pH = 7.4): 3.784238
• Log P: 4.1086593
• 摩尔折射率: 126.0208 cm^3
• 极化性: 49.407166 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.91
• LOG S: -3.31
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6