N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 855007
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1c([nH]c2c1ccc(c2)CNC(=O)C1Cc2c(OCC1)cccc2)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C20H21N3O2/c1-13-22-17-7-6-14(10-18(17)23-13)12-21-20(24)16-8-9-25-19-5-3-2-4-15(19)11-16/h2-7,10,16H,8-9,11-12H2,1H3,(H,21,24)(H,22,23)
• InChIKey: WIIGLPAVQCDBAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[(2-methyl-1H-benzimidazol-6-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.610009
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7391808
• LogD (pH = 7.4): 2.4853027
• Log P: 2.5178745
• 摩尔折射率: 95.9554 cm^3
• 极化性: 38.21068 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.47
• LOG S: -3.75
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3