N-(2-phenylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 318640
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N1CC(OCCC1)CN1CCCC1)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCCC1)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c27-23(24-22-12-5-4-11-21(22)19-9-2-1-3-10-19)26-15-8-16-28-20(18-26)17-25-13-6-7-14-25/h1-5,9-12,20H,6-8,13-18H2,(H,24,27)
• InChIKey: XLYJKUPRUHIMIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(2-phenylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-biphenyl-2-yl-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.76965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3158562
• LogD (pH = 7.4): 2.0379238
• Log P: 3.2976565
• 摩尔折射率: 113.6975 cm^3
• 极化性: 44.657177 Å^3
• 极化表面积: 44.81 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: 3.25
• LOG S: -4.74
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4