5-chloro-N,4,6-trimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 793243
• 分子式: C15H18ClN3O2S
• 平均质量: 339.84032
• 单一同位素质量: 339.08082551
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1c(=O)[nH]c(c(c1C)Cl)C)CCc1scnc1C
• InChI: InChI=1S/C15H18ClN3O2S/c1-8-12(14(20)18-10(3)13(8)16)15(21)19(4)6-5-11-9(2)17-7-22-11/h7H,5-6H2,1-4H3,(H,18,20)
• InChIKey: NDRKHXPSDRODIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N,4,6-trimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N,4,6-trimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N,4,6-trimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.672089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1339277
• LogD (pH = 7.4): 1.1322272
• Log P: 1.1342816
• 摩尔折射率: 89.6145 cm^3
• 极化性: 33.238815 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.17
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4