N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 575192
• 分子式: C27H31FN4O4
• 平均质量: 494.5578432
• 单一同位素质量: 494.23293371
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C)c1c(C)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C)c1ccccc1C
• InChI: InChI=1S/C27H31FN4O4/c1-18-7-4-5-8-20(18)27(17-25(34)32(26(27)35)12-6-14-36-3)16-24(33)31(2)13-11-23-29-21-10-9-19(28)15-22(21)30-23/h4-5,7-10,15H,6,11-14,16-17H2,1-3H3,(H,29,30)
• InChIKey: UTIMSBXDTGLHMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.882206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.987712
• LogD (pH = 7.4): 2.2138457
• Log P: 2.2177634
• 摩尔折射率: 132.9466 cm^3
• 极化性: 52.061817 Å^3
• 极化表面积: 95.6 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: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -5.79
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 9