N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-{1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl}-N-methylacetamide

• ChemBase编号: 477911
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(Cc1nc2c([nH]1)cc(c(c2)C)C)C)c1c(C)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N(Cc1[nH]c2c(n1)cc(c(c2)C)C)C)c1ccccc1C)C
• InChI: InChI=1S/C28H35N5O3/c1-18-9-7-8-10-21(18)28(16-26(35)33(27(28)36)12-11-31(4)5)15-25(34)32(6)17-24-29-22-13-19(2)20(3)14-23(22)30-24/h7-10,13-14H,11-12,15-17H2,1-6H3,(H,29,30)
• InChIKey: LBJLRSWSCOYOHB-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-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl}-N-methylacetamide
• IUPAC传统名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-{1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl}-N-methylacetamide
• 别名: 2-[1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.94959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4006606
• LogD (pH = 7.4): 1.7141563
• Log P: 2.8705518
• 摩尔折射率: 140.2234 cm^3
• 极化性: 54.91118 Å^3
• 极化表面积: 89.61 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: 1
• Log P: 3.56
• LOG S: -4.53
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 7