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

• ChemBase编号: 608574
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: N1(C(CN(C(=O)c2ccc(cc2)CO)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2O3/c1-16(2)21-14-25(23(29)19-7-3-18(15-27)4-8-19)12-11-22(28)26(21)13-17-5-9-20(24)10-6-17/h3-10,16,21,27H,11-15H2,1-2H3
• InChIKey: QNQMNFOPUOCBLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[4-(hydroxymethyl)benzoyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-1-[4-(hydroxymethyl)benzoyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-1-[4-(hydroxymethyl)benzoyl]-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.891337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.859014
• LogD (pH = 7.4): 2.8590143
• Log P: 2.8590145
• 摩尔折射率: 110.4197 cm^3
• 极化性: 41.928535 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.53
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5