N-{6-methyl-3-oxo-1H,3H-furo[3,4-c]pyridin-4-yl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 832891
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(c2c(COC2=O)cc(n1)C)NC(=O)c1sc(cc1)C1NCCC1
• Canonical SMILES: Cc1cc2COC(=O)c2c(n1)NC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C17H17N3O3S/c1-9-7-10-8-23-17(22)14(10)15(19-9)20-16(21)13-5-4-12(24-13)11-3-2-6-18-11/h4-5,7,11,18H,2-3,6,8H2,1H3,(H,19,20,21)
• InChIKey: WZWRGBYIDHGRBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{6-methyl-3-oxo-1H,3H-furo[3,4-c]pyridin-4-yl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-{6-methyl-3-oxo-1H-furo[3,4-c]pyridin-4-yl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-(6-methyl-3-oxo-1,3-dihydrofuro[3,4-c]pyridin-4-yl)-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 10.355555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30471644
• LogD (pH = 7.4): 0.8861936
• Log P: 2.5582092
• 摩尔折射率: 92.0527 cm^3
• 极化性: 34.381657 Å^3
• 极化表面积: 80.32 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: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.41
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 3