N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

• ChemBase编号: 625907
• 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)NCc1nc2c([nH]1)cc(c(c2)C)C
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)NCc1[nH]c2c(n1)cc(c(c2)C)C)c1ccccc1C
• InChI: InChI=1S/C26H30N4O4/c1-16-7-5-6-8-19(16)26(14-24(32)30(25(26)33)9-10-34-4)13-23(31)27-15-22-28-20-11-17(2)18(3)12-21(20)29-22/h5-8,11-12H,9-10,13-15H2,1-4H3,(H,27,31)(H,28,29)
• InChIKey: XPIGOXSSCBDREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.947603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2023132
• LogD (pH = 7.4): 2.5732763
• Log P: 2.581256
• 摩尔折射率: 128.3511 cm^3
• 极化性: 50.391495 Å^3
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -5.85
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 7