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

• ChemBase编号: 506222
• 分子式: C25H25ClN4O3S
• 平均质量: 497.009
• 单一同位素质量: 496.13358936
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1cc2c(nsn2)cc1)C)c1c(Cl)cccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C25H25ClN4O3S/c1-29(15-16-10-11-20-21(12-16)28-34-27-20)22(31)13-25(18-8-4-5-9-19(18)26)14-23(32)30(24(25)33)17-6-2-3-7-17/h4-5,8-12,17H,2-3,6-7,13-15H2,1H3
• InChIKey: JOWWPGLBQLGYAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.530195
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.054594
• LogD (pH = 7.4): 4.054594
• Log P: 4.054594
• 摩尔折射率: 130.5436 cm^3
• 极化性: 51.24615 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: 4.15
• LOG S: -5.59
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 6