2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]acetamide

• ChemBase编号: 615915
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NCc1nn(nc1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCc1cnn(n1)c1ccccc1)c1ccccc1C
• InChI: InChI=1S/C26H29N5O4/c1-19-9-6-7-12-22(19)26(16-24(33)30(25(26)34)13-8-14-35-2)15-23(32)27-17-20-18-28-31(29-20)21-10-4-3-5-11-21/h3-7,9-12,18H,8,13-17H2,1-2H3,(H,27,32)
• InChIKey: ZGEGJCBBPLUHOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2-phenyl-1,2,3-triazol-4-yl)methyl]acetamide
• 别名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.933119
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5995998
• LogD (pH = 7.4): 1.5995998
• Log P: 1.5996
• 摩尔折射率: 141.984 cm^3
• 极化性: 50.587177 Å^3
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.92
• LOG S: -6.01
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 9