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

• ChemBase编号: 481985
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1nc([nH]c1)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)Cc1c[nH]c(n1)C)C
• InChI: InChI=1S/C20H27FN4O/c1-14(2)19-13-24(12-18-10-22-15(3)23-18)9-8-20(26)25(19)11-16-4-6-17(21)7-5-16/h4-7,10,14,19H,8-9,11-13H2,1-3H3,(H,22,23)
• InChIKey: VLRODXWSAXVMIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442597
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.690384
• LogD (pH = 7.4): 2.0933278
• Log P: 2.3558352
• 摩尔折射率: 100.148 cm^3
• 极化性: 38.573452 Å^3
• 极化表面积: 52.23 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: 1.69
• LOG S: -3.26
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5