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

• ChemBase编号: 689140
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: C(=O)(Nc1cc(ccc1C)F)C(NC(=O)CC(=O)Nc1ccc(cc1)C)C
• Canonical SMILES: O=C(NC(C(=O)Nc1cc(F)ccc1C)C)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C20H22FN3O3/c1-12-4-8-16(9-5-12)23-19(26)11-18(25)22-14(3)20(27)24-17-10-15(21)7-6-13(17)2/h4-10,14H,11H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)
• InChIKey: KXXGWCZVEQTTBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.892368
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1705122
• LogD (pH = 7.4): 3.1704998
• Log P: 3.1705122
• 摩尔折射率: 103.1386 cm^3
• 极化性: 37.798225 Å^3
• 极化表面积: 87.3 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: 3
• Log P: 2.56
• LOG S: -4.09
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6