3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]propanamide

• ChemBase编号: 415103
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: n1(nc(cn1)CNC(=O)CCC1(NC(=O)CC1)Cc1cc(OC)ccc1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)NCc2cnn(n2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C24H27N5O3/c1-32-21-9-5-6-18(14-21)15-24(13-11-23(31)27-24)12-10-22(30)25-16-19-17-26-29(28-19)20-7-3-2-4-8-20/h2-9,14,17H,10-13,15-16H2,1H3,(H,25,30)(H,27,31)
• InChIKey: GERRDOMRJSPATG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(2-phenyl-1,2,3-triazol-4-yl)methyl]propanamide
• 别名: 3-[2-(3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.567448
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3781998
• LogD (pH = 7.4): 1.3781997
• Log P: 1.3782
• 摩尔折射率: 131.6064 cm^3
• 极化性: 46.884556 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.51
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8