4,6-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 793219
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC1c2nc(sc2CCC1)C
• Canonical SMILES: Cc1nc2c(s1)CCCC2NC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C16H19N3O2S/c1-8-7-9(2)17-15(20)13(8)16(21)19-11-5-4-6-12-14(11)18-10(3)22-12/h7,11H,4-6H2,1-3H3,(H,17,20)(H,19,21)
• InChIKey: BVRHGSKVOXTRBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.028159
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3248068
• LogD (pH = 7.4): 1.327372
• Log P: 1.3274965
• 摩尔折射率: 86.8741 cm^3
• 极化性: 32.392365 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.46
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 2