N-methyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 361095
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1n[nH]c(n1)c1cc(CN(C(=O)C2Cc3c(OCC2)cccc3)C)ccc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N(Cc1cccc(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C20H21N5O2/c1-25(13-14-5-4-7-16(11-14)19-21-23-24-22-19)20(26)17-9-10-27-18-8-3-2-6-15(18)12-17/h2-8,11,17H,9-10,12-13H2,1H3,(H,21,22,23,24)
• InChIKey: ZPRYVVBRYIUCEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-methyl-N-[3-(1H-tetrazol-5-yl)benzyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 4.2918015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5230325
• LogD (pH = 7.4): 1.0143355
• Log P: 2.6127877
• 摩尔折射率: 114.8631 cm^3
• 极化性: 39.298367 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.27
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4