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

• ChemBase编号: 626521
• 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)NCc1[nH]c(nn1)c1ccccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCc1nnc([nH]1)c1ccccc1)c1ccccc1C
• InChI: InChI=1S/C26H29N5O4/c1-18-9-6-7-12-20(18)26(16-23(33)31(25(26)34)13-8-14-35-2)15-22(32)27-17-21-28-24(30-29-21)19-10-4-3-5-11-19/h3-7,9-12H,8,13-17H2,1-2H3,(H,27,32)(H,28,29,30)
• InChIKey: HLGBRNLMTWGNHA-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-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.204185
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.273762
• LogD (pH = 7.4): 1.2680296
• Log P: 1.2739632
• 摩尔折射率: 142.4962 cm^3
• 极化性: 50.607185 Å^3
• 极化表面积: 117.28 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: 6
• 质子供体: 2
• Log P: 1.74
• LOG S: -6.0
• 极化表面积: 117.28 Å^2
• 可自由旋转的化学键: 9