N-(2-hydroxyethyl)-1-methyl-2-oxo-6-(propan-2-yl)-N-(1,3-thiazol-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 417433
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N(Cc1nccs1)CCO
• Canonical SMILES: OCCN(C(=O)c1ccc(n(c1=O)C)C(C)C)Cc1nccs1
• InChI: InChI=1S/C16H21N3O3S/c1-11(2)13-5-4-12(15(21)18(13)3)16(22)19(7-8-20)10-14-17-6-9-23-14/h4-6,9,11,20H,7-8,10H2,1-3H3
• InChIKey: RBRWMLOTWYWOIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-methyl-2-oxo-6-(propan-2-yl)-N-(1,3-thiazol-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-6-isopropyl-1-methyl-2-oxo-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-(2-hydroxyethyl)-6-isopropyl-1-methyl-2-oxo-N-(1,3-thiazol-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32389513
• LogD (pH = 7.4): 0.3240864
• Log P: 0.32408884
• 摩尔折射率: 90.8869 cm^3
• 极化性: 33.923504 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.52
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6