5-{1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 327480
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: s1c(C2N(CC3=Cc4c(OC3)c(OC)ccc4)CCC2)ccc1C(=O)N
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C20H22N2O3S/c1-24-16-6-2-4-14-10-13(12-25-19(14)16)11-22-9-3-5-15(22)17-7-8-18(26-17)20(21)23/h2,4,6-8,10,15H,3,5,9,11-12H2,1H3,(H2,21,23)
• InChIKey: OHNUPNMHNYAYLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(8-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[(8-methoxy-2H-chromen-3-yl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.492645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5794313
• LogD (pH = 7.4): 2.2893188
• Log P: 2.7763817
• 摩尔折射率: 103.2173 cm^3
• 极化性: 39.25851 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.36
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 5