N-{4-[2-(6-chloropyridin-3-yl)acetamido]-2-methylphenyl}-2,2-dimethylpropanamide

• ChemBase编号: 554388
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: C(=O)(Nc1c(cc(NC(=O)Cc2cnc(Cl)cc2)cc1)C)C(C)(C)C
• Canonical SMILES: O=C(Cc1ccc(nc1)Cl)Nc1ccc(c(c1)C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C19H22ClN3O2/c1-12-9-14(6-7-15(12)23-18(25)19(2,3)4)22-17(24)10-13-5-8-16(20)21-11-13/h5-9,11H,10H2,1-4H3,(H,22,24)(H,23,25)
• InChIKey: HEAYXCBJVQSOSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(6-chloropyridin-3-yl)acetamido]-2-methylphenyl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{4-[2-(6-chloropyridin-3-yl)acetamido]-2-methylphenyl}-2,2-dimethylpropanamide
• 别名: N-(4-{[(6-chloropyridin-3-yl)acetyl]amino}-2-methylphenyl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.855165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2025037
• LogD (pH = 7.4): 4.202513
• Log P: 4.2025137
• 摩尔折射率: 102.9587 cm^3
• 极化性: 38.00477 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 2.1
• LOG S: -3.62
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5