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

• ChemBase编号: 593939
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NC(c1nc2c(s1)CCCC2)C
• Canonical SMILES: CC(c1nc2c(s1)CCCC2)NC(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C18H23N3O2S/c1-10-9-11(2)21(4)18(23)15(10)16(22)19-12(3)17-20-13-7-5-6-8-14(13)24-17/h9,12H,5-8H2,1-4H3,(H,19,22)
• InChIKey: ZUSJLXSFZMNVQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.792831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1733997
• LogD (pH = 7.4): 2.1737487
• Log P: 2.1737547
• 摩尔折射率: 96.4747 cm^3
• 极化性: 36.061863 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.4
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3