5-(1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 396674
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: N1(C(=O)c2cc(OCC(=C)C)ccc2)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C20H22N2O3S/c1-13(2)12-25-15-6-3-5-14(11-15)20(24)22-10-4-7-16(22)17-8-9-18(26-17)19(21)23/h3,5-6,8-9,11,16H,1,4,7,10,12H2,2H3,(H2,21,23)
• InChIKey: QWALPDZFPJBEFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-(1-{3-[(2-methyl-2-propen-1-yl)oxy]benzoyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1741767
• LogD (pH = 7.4): 3.1741772
• Log P: 3.174177
• 摩尔折射率: 102.4139 cm^3
• 极化性: 38.709373 Å^3
• 极化表面积: 72.63 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.58
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 6