2-chloro-N-(2-{[2-oxo-6-(propan-2-yl)-1,2-dihydropyridin-3-yl]formamido}ethyl)benzamide

• ChemBase编号: 456639
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCCNC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H20ClN3O3/c1-11(2)15-8-7-13(18(25)22-15)17(24)21-10-9-20-16(23)12-5-3-4-6-14(12)19/h3-8,11H,9-10H2,1-2H3,(H,20,23)(H,21,24)(H,22,25)
• InChIKey: BNJJJMKXAWEPFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(2-{[2-oxo-6-(propan-2-yl)-1,2-dihydropyridin-3-yl]formamido}ethyl)benzamide
• IUPAC传统名: 2-chloro-N-{2-[(6-isopropyl-2-oxo-1H-pyridin-3-yl)formamido]ethyl}benzamide
• 别名: N-{2-[(2-chlorobenzoyl)amino]ethyl}-6-isopropyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.694046
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5904857
• LogD (pH = 7.4): 1.5902928
• Log P: 1.5904883
• 摩尔折射率: 98.5221 cm^3
• 极化性: 36.55058 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.83
• LOG S: -2.55
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 6