1-(4-hydroxyphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 577091
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1c2c(sc1)CCCC2)c1ccc(cc1)O
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C20H22N2O3S/c23-16-7-5-15(6-8-16)22-11-13(9-19(22)24)20(25)21-10-14-12-26-18-4-2-1-3-17(14)18/h5-8,12-13,23H,1-4,9-11H2,(H,21,25)
• InChIKey: XHTOQCOGVWQLSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxyphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(4-hydroxyphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-(4-hydroxyphenyl)-5-oxo-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.410061
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.883401
• LogD (pH = 7.4): 2.879256
• Log P: 2.883454
• 摩尔折射率: 100.8566 cm^3
• 极化性: 38.39684 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.17
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4