N-[(2-ethoxypyridin-3-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 662803
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: s1c(C(=O)NCc2c(nccc2)OCC)ccc1C1OCCC1
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C17H20N2O3S/c1-2-21-17-12(5-3-9-18-17)11-19-16(20)15-8-7-14(23-15)13-6-4-10-22-13/h3,5,7-9,13H,2,4,6,10-11H2,1H3,(H,19,20)
• InChIKey: LNRFOJWPIYHMHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[(2-ethoxy-3-pyridinyl)methyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.741954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.734008
• LogD (pH = 7.4): 2.7346113
• Log P: 2.7346191
• 摩尔折射率: 89.4664 cm^3
• 极化性: 34.088314 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.67
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6