N-{2-[(2-fluorophenyl)carbamoyl]ethyl}-N'-(2-methylphenyl)propanediamide

• ChemBase编号: 453664
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: C(=O)(Nc1c(C)cccc1)CC(=O)NCCC(=O)Nc1c(F)cccc1
• Canonical SMILES: O=C(CC(=O)Nc1ccccc1C)NCCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C19H20FN3O3/c1-13-6-2-4-8-15(13)22-19(26)12-18(25)21-11-10-17(24)23-16-9-5-3-7-14(16)20/h2-9H,10-12H2,1H3,(H,21,25)(H,22,26)(H,23,24)
• InChIKey: BODNTYOYAISGFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-fluorophenyl)carbamoyl]ethyl}-N'-(2-methylphenyl)propanediamide
• IUPAC传统名: N-{2-[(2-fluorophenyl)carbamoyl]ethyl}-N'-(2-methylphenyl)propanediamide
• 别名: N-{3-[(2-fluorophenyl)amino]-3-oxopropyl}-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 11.914175
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.325339
• LogD (pH = 7.4): 2.3253267
• Log P: 2.3253393
• 摩尔折射率: 98.3029 cm^3
• 极化性: 36.040985 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: 1.42
• LOG S: -3.02
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 7