N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 577252
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C(=O)(N1CCCC1)c1ccc(CNC(=O)C2Cc3c(OCC2)cccc3)cc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H26N2O3/c26-22(20-11-14-28-21-6-2-1-5-19(21)15-20)24-16-17-7-9-18(10-8-17)23(27)25-12-3-4-13-25/h1-2,5-10,20H,3-4,11-16H2,(H,24,26)
• InChIKey: DGMUBWKQQINLNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.300955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8123412
• LogD (pH = 7.4): 2.8123415
• Log P: 2.8123415
• 摩尔折射率: 109.017 cm^3
• 极化性: 41.589863 Å^3
• 极化表面积: 58.64 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: 1.77
• LOG S: -3.47
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4