4-[4-(4-fluorophenyl)benzoyl]-6-methoxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase编号: 493576
• 分子式: C26H30FN3O4
• 平均质量: 467.5325032
• 单一同位素质量: 467.22203468
• SMILES: N1(C(=O)c2ccc(c3ccc(cc3)F)cc2)CC(=O)N(CC(C1)OC)CCCN1C(=O)CCC1
• Canonical SMILES: COC1CN(CC(=O)N(C1)CCCN1CCCC1=O)C(=O)c1ccc(cc1)c1ccc(cc1)F
• InChI: InChI=1S/C26H30FN3O4/c1-34-23-16-29(15-3-14-28-13-2-4-24(28)31)25(32)18-30(17-23)26(33)21-7-5-19(6-8-21)20-9-11-22(27)12-10-20/h5-12,23H,2-4,13-18H2,1H3
• InChIKey: PCXWCJPZTUNWDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-fluorophenyl)benzoyl]-6-methoxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC传统名: 4-[4-(4-fluorophenyl)benzoyl]-6-methoxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 4-[(4'-fluoro-4-biphenylyl)carbonyl]-6-methoxy-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.43551
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5533265
• LogD (pH = 7.4): 1.5533265
• Log P: 1.5533266
• 摩尔折射率: 126.7783 cm^3
• 极化性: 49.35989 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -2.16
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6