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

• ChemBase编号: 402282
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(=O)cc(C(=O)NCc2c3c(sc2)CCCC3)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C17H20N2O2S/c1-2-19-8-7-12(9-16(19)20)17(21)18-10-13-11-22-15-6-4-3-5-14(13)15/h7-9,11H,2-6,10H2,1H3,(H,18,21)
• InChIKey: HETOERNURXUDFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.45069
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5387416
• LogD (pH = 7.4): 2.5387418
• Log P: 2.5387418
• 摩尔折射率: 89.5474 cm^3
• 极化性: 33.24119 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: 2.39
• LOG S: -3.55
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4