1-[3-(3-fluorophenyl)benzoyl]-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one

• ChemBase编号: 817197
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: C(=O)(N1CCC(=O)N(CC1)CCN1CCCC1)c1cc(c2cc(F)ccc2)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)N1CCC(=O)N(CC1)CCN1CCCC1
• InChI: InChI=1S/C24H28FN3O2/c25-22-8-4-6-20(18-22)19-5-3-7-21(17-19)24(30)28-12-9-23(29)27(15-16-28)14-13-26-10-1-2-11-26/h3-8,17-18H,1-2,9-16H2
• InChIKey: JTVQQALFYVRVSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluorophenyl)benzoyl]-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[3-(3-fluorophenyl)benzoyl]-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one
• 别名: 1-[(3'-fluoro-3-biphenylyl)carbonyl]-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): -0.26427978
• LogD (pH = 7.4): 1.4728044
• Log P: 2.6694882
• 摩尔折射率: 116.2731 cm^3
• 极化性: 45.287094 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -2.75
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5