N-[5-({[2-(dimethylamino)-2-(3-methylphenyl)ethyl]carbamoyl}amino)-2-fluorophenyl]acetamide

• ChemBase编号: 746258
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: C(=O)(Nc1cc(NC(=O)C)c(cc1)F)NCC(c1cc(ccc1)C)N(C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)C)F)NCC(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C20H25FN4O2/c1-13-6-5-7-15(10-13)19(25(3)4)12-22-20(27)24-16-8-9-17(21)18(11-16)23-14(2)26/h5-11,19H,12H2,1-4H3,(H,23,26)(H2,22,24,27)
• InChIKey: CAXCNCQNHUTPCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({[2-(dimethylamino)-2-(3-methylphenyl)ethyl]carbamoyl}amino)-2-fluorophenyl]acetamide
• IUPAC传统名: N-[5-({[2-(dimethylamino)-2-(3-methylphenyl)ethyl]carbamoyl}amino)-2-fluorophenyl]acetamide
• 别名: N-{5-[({[2-(dimethylamino)-2-(3-methylphenyl)ethyl]amino}carbonyl)amino]-2-fluorophenyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.919597
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.08780245
• LogD (pH = 7.4): 1.8599925
• Log P: 2.797805
• 摩尔折射率: 106.9169 cm^3
• 极化性: 39.293644 Å^3
• 极化表面积: 73.47 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: 3.35
• LOG S: -4.78
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6