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

• ChemBase编号: 321483
• 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)c2ccc(c3ccc(cc3)F)cc2)CC1)Cc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)c1ccc(cc1)C(=O)N1CCC(=O)N(CC1)Cc1cccnc1
• InChI: InChI=1S/C24H22FN3O2/c25-22-9-7-20(8-10-22)19-3-5-21(6-4-19)24(30)27-13-11-23(29)28(15-14-27)17-18-2-1-12-26-16-18/h1-10,12,16H,11,13-15,17H2
• InChIKey: WSCIRFHDGJOMKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)benzoyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)benzoyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
• 别名: 1-[(4'-fluoro-4-biphenylyl)carbonyl]-4-(3-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): 2.6795728
• LogD (pH = 7.4): 2.7508373
• Log P: 2.7518468
• 摩尔折射率: 113.1687 cm^3
• 极化性: 43.970764 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: -3.67
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4