3-methyl-N-[3-(3-methylbenzamido)phenyl]pyridine-2-carboxamide

• ChemBase编号: 342901
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: C(=O)(c1ncccc1C)Nc1cc(NC(=O)c2cc(ccc2)C)ccc1
• Canonical SMILES: Cc1cccc(c1)C(=O)Nc1cccc(c1)NC(=O)c1ncccc1C
• InChI: InChI=1S/C21H19N3O2/c1-14-6-3-8-16(12-14)20(25)23-17-9-4-10-18(13-17)24-21(26)19-15(2)7-5-11-22-19/h3-13H,1-2H3,(H,23,25)(H,24,26)
• InChIKey: AMUUNNCRJPJQMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[3-(3-methylbenzamido)phenyl]pyridine-2-carboxamide
• IUPAC传统名: 3-methyl-N-[3-(3-methylbenzamido)phenyl]pyridine-2-carboxamide
• 别名: 3-methyl-N-{3-[(3-methylbenzoyl)amino]phenyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.743766
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.352022
• LogD (pH = 7.4): 4.352034
• Log P: 4.352036
• 摩尔折射率: 104.6785 cm^3
• 极化性: 38.18247 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.63
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4