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

• ChemBase编号: 474806
• 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)CCn1cncc1)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)CCn1cncc1)C
• InChI: InChI=1S/C20H27FN4O/c1-16(2)19-14-23(11-12-24-10-8-22-15-24)9-7-20(26)25(19)13-17-3-5-18(21)6-4-17/h3-6,8,10,15-16,19H,7,9,11-14H2,1-2H3
• InChIKey: QNJQFUUCHZDWHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[2-(1H-imidazol-1-yl)ethyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-1-[2-(imidazol-1-yl)ethyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-1-[2-(1H-imidazol-1-yl)ethyl]-3-isopropyl-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): -0.45253986
• LogD (pH = 7.4): 1.4066175
• Log P: 2.4522223
• 摩尔折射率: 100.6026 cm^3
• 极化性: 38.573006 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.21
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6