5-[1-(4-oxo-4H-chromene-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 367952
• 分子式: C19H16N2O4S
• 平均质量: 368.40634
• 单一同位素质量: 368.083078
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N)cc3)CCC2)cc(=O)c2c(o1)cccc2
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C19H16N2O4S/c20-18(23)17-8-7-16(26-17)12-5-3-9-21(12)19(24)15-10-13(22)11-4-1-2-6-14(11)25-15/h1-2,4,6-8,10,12H,3,5,9H2,(H2,20,23)
• InChIKey: CWELAHUXTQKFKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-oxo-4H-chromene-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(4-oxochromene-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: 5-{1-[(4-oxo-4H-chromen-2-yl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.3909855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0235152
• LogD (pH = 7.4): 2.0235155
• Log P: 2.0235152
• 摩尔折射率: 97.7852 cm^3
• 极化性: 36.45584 Å^3
• 极化表面积: 89.7 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.84
• 极化表面积: 93.61 Å^2
• 可自由旋转的化学键: 3