N-tert-butyl-3-[2-(6-chloropyridin-3-yl)acetamido]-2-methylbenzamide

• ChemBase编号: 354992
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: C(=O)(c1c(c(NC(=O)Cc2cnc(Cl)cc2)ccc1)C)NC(C)(C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)NC(C)(C)C)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C19H22ClN3O2/c1-12-14(18(25)23-19(2,3)4)6-5-7-15(12)22-17(24)10-13-8-9-16(20)21-11-13/h5-9,11H,10H2,1-4H3,(H,22,24)(H,23,25)
• InChIKey: DONPTWGINMWXNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-3-[2-(6-chloropyridin-3-yl)acetamido]-2-methylbenzamide
• IUPAC传统名: N-tert-butyl-3-[2-(6-chloropyridin-3-yl)acetamido]-2-methylbenzamide
• 别名: N-(tert-butyl)-3-{[(6-chloropyridin-3-yl)acetyl]amino}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.766583
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2935326
• LogD (pH = 7.4): 3.2935426
• Log P: 3.2935429
• 摩尔折射率: 102.174 cm^3
• 极化性: 37.802994 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: 1.76
• LOG S: -3.33
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5