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

• ChemBase编号: 524500
• 分子式: C17H18ClN3O2
• 平均质量: 331.79672
• 单一同位素质量: 331.10875451
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)c(cc1)Cl)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)c1ccccn1)Cl)CC
• InChI: InChI=1S/C17H18ClN3O2/c1-3-21(4-2)17(23)12-8-9-13(18)15(11-12)20-16(22)14-7-5-6-10-19-14/h5-11H,3-4H2,1-2H3,(H,20,22)
• InChIKey: JRECTBRNUXMLHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.027973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.848956
• LogD (pH = 7.4): 2.8488643
• Log P: 2.8489616
• 摩尔折射率: 92.2364 cm^3
• 极化性: 34.14405 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: 1.85
• LOG S: -3.2
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5