3-(3-hydroxy-3-methylbutyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}benzamide

• ChemBase编号: 466800
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCCSc1nnnn1C
• InChI: InChI=1S/C16H23N5O2S/c1-16(2,23)8-7-12-5-4-6-13(11-12)14(22)17-9-10-24-15-18-19-20-21(15)3/h4-6,11,23H,7-10H2,1-3H3,(H,17,22)
• InChIKey: PXQCBVVBXZQLLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.88124
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9445622
• LogD (pH = 7.4): 1.9445624
• Log P: 1.9445624
• 摩尔折射率: 109.263 cm^3
• 极化性: 36.121914 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.08
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 8