1-[2-(4-phenylphenyl)acetyl]-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one

• ChemBase编号: 862065
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C(=O)Cc2ccc(c3ccccc3)cc2)CCC(=O)N(CC1)CCN1CCCC1
• Canonical SMILES: O=C(N1CCC(=O)N(CC1)CCN1CCCC1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H31N3O2/c29-24-12-15-27(18-19-28(24)17-16-26-13-4-5-14-26)25(30)20-21-8-10-23(11-9-21)22-6-2-1-3-7-22/h1-3,6-11H,4-5,12-20H2
• InChIKey: SIMRTYIJLAXONC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-phenylphenyl)acetyl]-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(4-phenylphenyl)acetyl]-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one
• 别名: 1-(4-biphenylylacetyl)-4-[2-(1-pyrrolidinyl)ethyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.42681625
• LogD (pH = 7.4): 1.3102678
• Log P: 2.5069516
• 摩尔折射率: 120.1081 cm^3
• 极化性: 47.73074 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.78
• LOG S: -2.23
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6