5-{1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 464355
• 分子式: C20H20N2O3S
• 平均质量: 368.4494
• 单一同位素质量: 368.11946351
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(co2)CN1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C20H20N2O3S/c1-12-4-5-16-14(9-12)19(23)13(11-25-16)10-22-8-2-3-15(22)17-6-7-18(26-17)20(21)24/h4-7,9,11,15H,2-3,8,10H2,1H3,(H2,21,24)
• InChIKey: VTHDJCVWTKWUCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(6-methyl-4-oxochromen-3-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.492642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9227825
• LogD (pH = 7.4): 3.0226796
• Log P: 3.0924265
• 摩尔折射率: 101.7641 cm^3
• 极化性: 38.486794 Å^3
• 极化表面积: 72.63 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.96
• 极化表面积: 76.54 Å^2
• 可自由旋转的化学键: 4