1-(4-hydroxyphenyl)-N-(2-methoxyethyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 495839
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: N1(C(=O)CC(C(=O)N(Cc2sccc2)CCOC)C1)c1ccc(cc1)O
• Canonical SMILES: COCCN(C(=O)C1CC(=O)N(C1)c1ccc(cc1)O)Cc1cccs1
• InChI: InChI=1S/C19H22N2O4S/c1-25-9-8-20(13-17-3-2-10-26-17)19(24)14-11-18(23)21(12-14)15-4-6-16(22)7-5-15/h2-7,10,14,22H,8-9,11-13H2,1H3
• InChIKey: AQIYEQCMNLIYRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxyphenyl)-N-(2-methoxyethyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(4-hydroxyphenyl)-N-(2-methoxyethyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-(4-hydroxyphenyl)-N-(2-methoxyethyl)-5-oxo-N-(2-thienylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.410061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6078472
• LogD (pH = 7.4): 1.6037024
• Log P: 1.6079004
• 摩尔折射率: 99.1606 cm^3
• 极化性: 38.16331 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.59
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7