1-[3-(3-fluorophenyl)benzoyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 555320
• 分子式: C24H22FN3O2
• 平均质量: 403.4487832
• 单一同位素质量: 403.16960518
• SMILES: N1(C(=O)CCN(C(=O)c2cc(c3cc(F)ccc3)ccc2)CC1)Cc1ccncc1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)N1CCC(=O)N(CC1)Cc1ccncc1
• InChI: InChI=1S/C24H22FN3O2/c25-22-6-2-4-20(16-22)19-3-1-5-21(15-19)24(30)27-12-9-23(29)28(14-13-27)17-18-7-10-26-11-8-18/h1-8,10-11,15-16H,9,12-14,17H2
• InChIKey: XTRAWAFWANSZLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluorophenyl)benzoyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[3-(3-fluorophenyl)benzoyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
• 别名: 1-[(3'-fluoro-3-biphenylyl)carbonyl]-4-(4-pyridinylmethyl)-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): 2.6422431
• LogD (pH = 7.4): 2.7502272
• Log P: 2.7518468
• 摩尔折射率: 113.1687 cm^3
• 极化性: 43.972893 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.89
• LOG S: -3.48
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4