4-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}-N-methyl-4-oxobutanamide

• ChemBase编号: 533249
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: N1(C(CN(C(=O)CCC(=O)NC)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CNC(=O)CCC(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O3/c1-14(2)17-13-23(19(26)9-8-18(25)22-3)11-10-20(27)24(17)12-15-4-6-16(21)7-5-15/h4-7,14,17H,8-13H2,1-3H3,(H,22,25)
• InChIKey: BHRWHXORHPKUFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}-N-methyl-4-oxobutanamide
• IUPAC传统名: 4-{4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepan-1-yl}-N-methyl-4-oxobutanamide
• 别名: 4-[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-N-methyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.925266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0137857
• LogD (pH = 7.4): 1.013786
• Log P: 1.013786
• 摩尔折射率: 100.5455 cm^3
• 极化性: 38.70946 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.19
• LOG S: -2.97
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6