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

• ChemBase编号: 455354
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: N1(C(CN(C(=O)CCC(=O)N)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: NC(=O)CCC(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O3/c1-13(2)16-12-22(18(25)8-7-17(21)24)10-9-19(26)23(16)11-14-3-5-15(20)6-4-14/h3-6,13,16H,7-12H2,1-2H3,(H2,21,24)
• InChIKey: UAPRQOSKGQYLKP-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}-4-oxobutanamide
• IUPAC传统名: 4-{4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepan-1-yl}-4-oxobutanamide
• 别名: 4-[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-4-oxobutanamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.01
• LOG S: -2.71
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): 0.79010963
• LogD (pH = 7.4): 0.7901099
• Log P: 0.7901099
• 摩尔折射率: 95.6488 cm^3
• 极化性: 36.87764 Å^3
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.320396
• 质子受体: 3
• 质子供体: 1