3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]propanamide

• ChemBase编号: 374166
• 分子式: C13H21N3O4S
• 平均质量: 315.38854
• 单一同位素质量: 315.12527717
• SMILES: S(=O)(=O)(N(CCNC(=O)CCn1c(=O)cccc1C)C)C
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H21N3O4S/c1-11-5-4-6-13(18)16(11)9-7-12(17)14-8-10-15(2)21(3,19)20/h4-6H,7-10H2,1-3H3,(H,14,17)
• InChIKey: UVBYPTAISLCWCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.26

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.3651285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6850822
• LogD (pH = 7.4): -1.6850822
• Log P: -1.6850822
• 摩尔折射率: 82.1553 cm^3
• 极化性: 31.276846 Å^3
• 极化表面积: 86.79 Å^2