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

• ChemBase编号: 460458
• 分子式: C26H29FN4O4
• 平均质量: 480.5312632
• 单一同位素质量: 480.21728365
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(Cc1nc2c([nH]1)cc(c(c2)C)C)C)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1[nH]c2c(n1)cc(c(c2)C)C)C)c1ccccc1F
• InChI: InChI=1S/C26H29FN4O4/c1-16-11-20-21(12-17(16)2)29-22(28-20)15-30(3)23(32)13-26(18-7-5-6-8-19(18)27)14-24(33)31(25(26)34)9-10-35-4/h5-8,11-12H,9-10,13-15H2,1-4H3,(H,28,29)
• InChIKey: ZVTWSOIGKXHMLP-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-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.949429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.058374
• LogD (pH = 7.4): 2.4263349
• Log P: 2.4342124
• 摩尔折射率: 128.423 cm^3
• 极化性: 50.143394 Å^3
• 极化表面积: 95.6 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: 2.92
• LOG S: -5.68
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 7