1-methyl-2-oxo-6-(propan-2-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 746202
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C(C)C)NCc1csc2c1CCCC2
• InChI: InChI=1S/C19H24N2O2S/c1-12(2)16-9-8-15(19(23)21(16)3)18(22)20-10-13-11-24-17-7-5-4-6-14(13)17/h8-9,11-12H,4-7,10H2,1-3H3,(H,20,22)
• InChIKey: MHRANFHAQFZFSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-6-(propan-2-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-1-methyl-2-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyridine-3-carboxamide
• 别名: 6-isopropyl-1-methyl-2-oxo-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.307541
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.423691
• LogD (pH = 7.4): 3.423691
• Log P: 3.423691
• 摩尔折射率: 99.6886 cm^3
• 极化性: 36.91668 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.59
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4