N'-{1-[(4-fluoro-2-methylphenyl)carbamoyl]ethyl}-N-(2-fluoro-5-methylphenyl)butanediamide

• ChemBase编号: 507953
• 分子式: C21H23F2N3O3
• 平均质量: 403.4224264
• 单一同位素质量: 403.17074805
• SMILES: C(=O)(Nc1c(cc(cc1)F)C)C(NC(=O)CCC(=O)Nc1c(ccc(c1)C)F)C
• Canonical SMILES: O=C(NC(C(=O)Nc1ccc(cc1C)F)C)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C21H23F2N3O3/c1-12-4-6-16(23)18(10-12)25-20(28)9-8-19(27)24-14(3)21(29)26-17-7-5-15(22)11-13(17)2/h4-7,10-11,14H,8-9H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)
• InChIKey: XYPORYJJNISSSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-{1-[(4-fluoro-2-methylphenyl)carbamoyl]ethyl}-N-(2-fluoro-5-methylphenyl)butanediamide
• IUPAC传统名: N'-{1-[(4-fluoro-2-methylphenyl)carbamoyl]ethyl}-N-(2-fluoro-5-methylphenyl)succinamide
• 别名: N-(2-fluoro-5-methylphenyl)-N'-{2-[(4-fluoro-2-methylphenyl)amino]-1-methyl-2-oxoethyl}succinamide

理论计算性质

JChem

• Acid pKa: 11.374918
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.245848
• LogD (pH = 7.4): 3.245807
• Log P: 3.2458484
• 摩尔折射率: 107.9042 cm^3
• 极化性: 39.362488 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.63
• LOG S: -4.39
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 7