N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 740069
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1cc2c(c([nH]c2cc1)C)C)c1cc(O)ccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1cccc(c1)O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H23N3O3/c1-13-14(2)24-20-7-6-15(8-19(13)20)11-23-22(28)16-9-21(27)25(12-16)17-4-3-5-18(26)10-17/h3-8,10,16,24,26H,9,11-12H2,1-2H3,(H,23,28)
• InChIKey: GMKAOSALRYWOBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.211154
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3299792
• LogD (pH = 7.4): 2.3234465
• Log P: 2.330063
• 摩尔折射率: 107.6079 cm^3
• 极化性: 41.974854 Å^3
• 极化表面积: 85.43 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: 3
• Log P: 1.83
• LOG S: -3.52
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 4