2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide

• ChemBase编号: 386001
• 分子式: C26H29FN4O5
• 平均质量: 496.5306632
• 单一同位素质量: 496.21219827
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)C)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(CCc1[nH]c2c(n1)cc(cc2)OC)C)c1ccccc1F
• InChI: InChI=1S/C26H29FN4O5/c1-30(11-10-22-28-20-9-8-17(36-3)14-21(20)29-22)23(32)15-26(18-6-4-5-7-19(18)27)16-24(33)31(25(26)34)12-13-35-2/h4-9,14H,10-13,15-16H2,1-3H3,(H,28,29)
• InChIKey: FKSRQOLLYKDXGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylacetamide
• 别名: 2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxo-3-pyrrolidinyl]-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.138749
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0299058
• LogD (pH = 7.4): 1.475878
• Log P: 1.4867111
• 摩尔折射率: 129.5032 cm^3
• 极化性: 50.99705 Å^3
• 极化表面积: 104.83 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: 2.42
• LOG S: -5.3
• 极化表面积: 104.83 Å^2
• 可自由旋转的化学键: 8