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

• ChemBase编号: 725648
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCC(=O)NC)Cc1ccc(F)cc1
• Canonical SMILES: CNC(=O)CCN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H28FN3O2/c1-14(2)17-13-22(10-8-18(24)21-3)11-9-19(25)23(17)12-15-4-6-16(20)7-5-15/h4-7,14,17H,8-13H2,1-3H3,(H,21,24)
• InChIKey: YBAFYPRJPWENMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.97229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3801949
• LogD (pH = 7.4): 0.3107286
• Log P: 1.6770248
• 摩尔折射率: 96.165 cm^3
• 极化性: 37.147636 Å^3
• 极化表面积: 52.65 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: 1.78
• LOG S: -3.27
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6