N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 357641
• 分子式: C26H27FN4O3S
• 平均质量: 494.5809832
• 单一同位素质量: 494.17878996
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCCC1)(CC(=O)N(Cc1cc2c(nsn2)cc1)C)c1c(F)cccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)C1CCCCC1)c1ccccc1F)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C26H27FN4O3S/c1-30(16-17-11-12-21-22(13-17)29-35-28-21)23(32)14-26(19-9-5-6-10-20(19)27)15-24(33)31(25(26)34)18-7-3-2-4-8-18/h5-6,9-13,18H,2-4,7-8,14-16H2,1H3
• InChIKey: NMVWILJAPOZJIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.48331
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.03782
• LogD (pH = 7.4): 4.0378203
• Log P: 4.0378203
• 摩尔折射率: 130.5562 cm^3
• 极化性: 50.880947 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.77
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 6