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

• ChemBase编号: 610658
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCc1nc2c(s1)CCCC2
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H21N3O2S/c1-10-9-11(2)19-17(22)15(10)16(21)18-8-7-14-20-12-5-3-4-6-13(12)23-14/h9H,3-8H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: CLLNWUIZXYGNPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034904
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6175252
• LogD (pH = 7.4): 1.6182278
• Log P: 1.6183271
• 摩尔折射率: 91.7835 cm^3
• 极化性: 34.226585 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 2.3
• LOG S: -3.58
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4