1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 591238
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1c2c(n(c1)C)ccc(C(=O)NCC1Cc3c(OCC1)cccc3)c2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H21N3O2/c1-23-13-22-17-11-16(6-7-18(17)23)20(24)21-12-14-8-9-25-19-5-3-2-4-15(19)10-14/h2-7,11,13-14H,8-10,12H2,1H3,(H,21,24)
• InChIKey: IWAAGWVVERYJSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.655571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6755104
• LogD (pH = 7.4): 2.7479377
• Log P: 2.7489681
• 摩尔折射率: 97.0121 cm^3
• 极化性: 37.995243 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.08
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3