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

• ChemBase编号: 688081
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)C2Cc3c(OCC2)cccc3)cccc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C22H23N3O2/c1-16-23-11-12-25(16)20-8-4-2-7-19(20)15-24-22(26)18-10-13-27-21-9-5-3-6-17(21)14-18/h2-9,11-12,18H,10,13-15H2,1H3,(H,24,26)
• InChIKey: DOAWMSPRUDWAHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.45215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0431695
• LogD (pH = 7.4): 2.8611836
• Log P: 2.9947808
• 摩尔折射率: 114.9933 cm^3
• 极化性: 40.982117 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.51
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4