N-[3-(1H-indazol-1-yl)propyl]-2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

• ChemBase编号: 733709
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(c1c(C)cccc1)CC(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)NCCCn1ncc2c1cccc2)c1ccccc1C
• InChI: InChI=1S/C26H30N4O4/c1-19-8-3-5-10-21(19)26(17-24(32)29(25(26)33)14-15-34-2)16-23(31)27-12-7-13-30-22-11-6-4-9-20(22)18-28-30/h3-6,8-11,18H,7,12-17H2,1-2H3,(H,27,31)
• InChIKey: FOFOMOMTIIMDIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indazol-1-yl)propyl]-2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[3-(indazol-1-yl)propyl]-2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• 别名: N-[3-(1H-indazol-1-yl)propyl]-2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.668805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7789202
• LogD (pH = 7.4): 1.7789336
• Log P: 1.7789339
• 摩尔折射率: 139.6041 cm^3
• 极化性: 50.545586 Å^3
• 极化表面积: 93.53 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: 1
• Log P: 2.89
• LOG S: -5.88
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 9