N-(2-fluoro-5-methylphenyl)-4-(2-methyl-5-oxo-1,4-diazepan-1-yl)-4-oxobutanamide

• ChemBase编号: 750151
• 分子式: C17H22FN3O3
• 平均质量: 335.3732832
• 单一同位素质量: 335.1645198
• SMILES: N1(C(=O)CCC(=O)Nc2c(ccc(c2)C)F)CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)CCC(=O)Nc1cc(C)ccc1F)C
• InChI: InChI=1S/C17H22FN3O3/c1-11-3-4-13(18)14(9-11)20-16(23)5-6-17(24)21-8-7-15(22)19-10-12(21)2/h3-4,9,12H,5-8,10H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: XEZXXQDWVCMFBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-4-(2-methyl-5-oxo-1,4-diazepan-1-yl)-4-oxobutanamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-4-(2-methyl-5-oxo-1,4-diazepan-1-yl)-4-oxobutanamide
• 别名: N-(2-fluoro-5-methylphenyl)-4-(2-methyl-5-oxo-1,4-diazepan-1-yl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 11.9547205
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7091311
• LogD (pH = 7.4): 0.70911986
• Log P: 0.70913136
• 摩尔折射率: 88.6402 cm^3
• 极化性: 33.137196 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.7
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4