N-{2-[(2-chlorophenyl)formamido]ethyl}-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 381040
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCCNC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H20ClN3O3/c1-13-5-4-8-17(24)22(13)12-9-16(23)20-10-11-21-18(25)14-6-2-3-7-15(14)19/h2-8H,9-12H2,1H3,(H,20,23)(H,21,25)
• InChIKey: JAHBPZNPQNGTDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-chlorophenyl)formamido]ethyl}-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-{2-[(2-chlorophenyl)formamido]ethyl}-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: 2-chloro-N-(2-{[3-(6-methyl-2-oxopyridin-1(2H)-yl)propanoyl]amino}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.568527
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.054422
• LogD (pH = 7.4): 1.0544218
• Log P: 1.0544221
• 摩尔折射率: 99.1329 cm^3
• 极化性: 36.55058 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.32
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7