N-cyclopropyl-2-[2-(ethylcarbamoyl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 700515
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(c(c2c(C(=O)NCC)cccc2)nccc1)C(=O)NC1CC1
• Canonical SMILES: CCNC(=O)c1ccccc1c1ncccc1C(=O)NC1CC1
• InChI: InChI=1S/C18H19N3O2/c1-2-19-17(22)14-7-4-3-6-13(14)16-15(8-5-11-20-16)18(23)21-12-9-10-12/h3-8,11-12H,2,9-10H2,1H3,(H,19,22)(H,21,23)
• InChIKey: ABCWUQLGENKCSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[2-(ethylcarbamoyl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[2-(ethylcarbamoyl)phenyl]pyridine-3-carboxamide
• 别名: N-cyclopropyl-2-{2-[(ethylamino)carbonyl]phenyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.506978
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7590364
• LogD (pH = 7.4): 1.7596464
• Log P: 1.7596543
• 摩尔折射率: 88.5753 cm^3
• 极化性: 34.531097 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: 1.04
• LOG S: -2.35
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5