1-ethyl-N-(2-hydroxyethyl)-2-oxo-N-(1,3-thiazol-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 683394
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: c1(C(=O)N(Cc2nccs2)CCO)cc(=O)n(cc1)CC
• Canonical SMILES: OCCN(C(=O)c1ccn(c(=O)c1)CC)Cc1nccs1
• InChI: InChI=1S/C14H17N3O3S/c1-2-16-5-3-11(9-13(16)19)14(20)17(6-7-18)10-12-15-4-8-21-12/h3-5,8-9,18H,2,6-7,10H2,1H3
• InChIKey: IJJPVOBBKHLFGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(2-hydroxyethyl)-2-oxo-N-(1,3-thiazol-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-N-(2-hydroxyethyl)-2-oxo-N-(1,3-thiazol-2-ylmethyl)pyridine-4-carboxamide
• 别名: 1-ethyl-N-(2-hydroxyethyl)-2-oxo-N-(1,3-thiazol-2-ylmethyl)-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56105435
• LogD (pH = 7.4): -0.5608628
• Log P: -0.56086034
• 摩尔折射率: 80.7457 cm^3
• 极化性: 30.263367 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: -0.05
• LOG S: -2.71
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6