N-{4-[(methylcarbamoyl)methyl]phenyl}-4-phenylazepane-1-carboxamide

• ChemBase编号: 365569
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)Nc1ccc(CC(=O)NC)cc1
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)NC(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-23-21(26)16-17-9-11-20(12-10-17)24-22(27)25-14-5-8-19(13-15-25)18-6-3-2-4-7-18/h2-4,6-7,9-12,19H,5,8,13-16H2,1H3,(H,23,26)(H,24,27)
• InChIKey: PMIIZQCEEDNTTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(methylcarbamoyl)methyl]phenyl}-4-phenylazepane-1-carboxamide
• IUPAC传统名: N-{4-[(methylcarbamoyl)methyl]phenyl}-4-phenylazepane-1-carboxamide
• 别名: N-{4-[2-(methylamino)-2-oxoethyl]phenyl}-4-phenylazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.404638
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0950024
• LogD (pH = 7.4): 3.095002
• Log P: 3.0950024
• 摩尔折射率: 108.8042 cm^3
• 极化性: 41.14666 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.83
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4