N-[2-chloro-5-(diethylcarbamoyl)phenyl]-5-methylpyridine-3-carboxamide

• ChemBase编号: 831992
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: C(=O)(c1cc(cnc1)C)Nc1cc(C(=O)N(CC)CC)ccc1Cl
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)c1cncc(c1)C)Cl)CC
• InChI: InChI=1S/C18H20ClN3O2/c1-4-22(5-2)18(24)13-6-7-15(19)16(9-13)21-17(23)14-8-12(3)10-20-11-14/h6-11H,4-5H2,1-3H3,(H,21,23)
• InChIKey: QBQPJMLPLXRJNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-5-methylpyridine-3-carboxamide
• IUPAC传统名: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-5-methylpyridine-3-carboxamide
• 别名: N-{2-chloro-5-[(diethylamino)carbonyl]phenyl}-5-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 11.476381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9646337
• LogD (pH = 7.4): 2.9763434
• Log P: 2.9765327
• 摩尔折射率: 97.6496 cm^3
• 极化性: 35.900143 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.0
• LOG S: -3.43
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5