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

• ChemBase编号: 531912
• 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(c2ccc(cc2)F)ccc1
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)C(=O)N1CCC(=O)N(CC1)CCN1CCCC1
• InChI: InChI=1S/C24H28FN3O2/c25-22-8-6-19(7-9-22)20-4-3-5-21(18-20)24(30)28-13-10-23(29)27(16-17-28)15-14-26-11-1-2-12-26/h3-9,18H,1-2,10-17H2
• InChIKey: CLBDMCDJTYWHHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenyl)benzoyl]-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[3-(4-fluorophenyl)benzoyl]-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one
• 别名: 1-[(4'-fluoro-3-biphenylyl)carbonyl]-4-[2-(1-pyrrolidinyl)ethyl]-1,4-diazepan-5-one

理论计算性质

JChem

• LogD (pH = 7.4): 1.4728044
• Log P: 2.6694882
• 摩尔折射率: 116.2731 cm^3
• 极化性: 45.284637 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.26427978

Provided by Chembridge

• 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
• 质子受体: 3
• 质子供体: 0