2-[(2-chloro-5-acetamidophenyl)formamido]-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 723924
• 分子式: C19H19ClFN3O3
• 平均质量: 391.8238632
• 单一同位素质量: 391.10989738
• SMILES: c1(C(=O)NC(C(=O)Nc2c(cc(cc2)F)C)C)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NC(C(=O)Nc1ccc(cc1C)F)C)Cl
• InChI: InChI=1S/C19H19ClFN3O3/c1-10-8-13(21)4-7-17(10)24-18(26)11(2)22-19(27)15-9-14(23-12(3)25)5-6-16(15)20/h4-9,11H,1-3H3,(H,22,27)(H,23,25)(H,24,26)
• InChIKey: CGESVRGVNXSIOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-chloro-5-acetamidophenyl)formamido]-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 2-[(2-chloro-5-acetamidophenyl)formamido]-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 5-(acetylamino)-2-chloro-N-{2-[(4-fluoro-2-methylphenyl)amino]-1-methyl-2-oxoethyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.145188
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.02649
• LogD (pH = 7.4): 3.0264893
• Log P: 3.02649
• 摩尔折射率: 103.8143 cm^3
• 极化性: 37.76718 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.77
• LOG S: -3.57
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5