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

• ChemBase编号: 473402
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(Cc1nc2c([nH]1)cc(c(c2)C)C)C)c1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1[nH]c2c(n1)cc(c(c2)C)C)C)c1cccc(c1)OC
• InChI: InChI=1S/C27H32N4O5/c1-17-11-21-22(12-18(17)2)29-23(28-21)16-30(3)24(32)14-27(19-7-6-8-20(13-19)36-5)15-25(33)31(26(27)34)9-10-35-4/h6-8,11-13H,9-10,14-16H2,1-5H3,(H,28,29)
• InChIKey: MKCNAURENQYOJO-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-(3-methoxyphenyl)-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-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-[1-(2-methoxyethyl)-3-(3-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.949429
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7580009
• LogD (pH = 7.4): 2.1259615
• Log P: 2.1338391
• 摩尔折射率: 134.6698 cm^3
• 极化性: 52.990993 Å^3
• 极化表面积: 104.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -5.49
• 极化表面积: 104.83 Å^2
• 可自由旋转的化学键: 7