1-[4-(3-fluorophenyl)benzoyl]-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 663800
• 分子式: C25H22F2N2O2
• 平均质量: 420.4511864
• 单一同位素质量: 420.16493439
• SMILES: N1(C(=O)CCN(C(=O)c2ccc(c3cc(F)ccc3)cc2)CC1)Cc1c(F)cccc1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)C(=O)N1CCC(=O)N(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H22F2N2O2/c26-22-6-3-5-20(16-22)18-8-10-19(11-9-18)25(31)28-13-12-24(30)29(15-14-28)17-21-4-1-2-7-23(21)27/h1-11,16H,12-15,17H2
• InChIKey: UMIOVZPAXXLVEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1122212
• LogD (pH = 7.4): 4.1122212
• Log P: 4.1122212
• 摩尔折射率: 115.542 cm^3
• 极化性: 44.526318 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 4.53
• LOG S: -4.9
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4