N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

• ChemBase编号: 358293
• 分子式: C25H26N4O4S
• 平均质量: 478.56334
• 单一同位素质量: 478.16747633
• SMILES: C1(=O)N(C(=O)CC1(CC(=O)NCc1cc2c(nsn2)cc1)c1ccc(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)NCc2ccc3c(c2)nsn3)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C25H26N4O4S/c1-33-19-9-7-17(8-10-19)25(14-23(31)29(24(25)32)18-4-2-3-5-18)13-22(30)26-15-16-6-11-20-21(12-16)28-34-27-20/h6-12,18H,2-5,13-15H2,1H3,(H,26,30)
• InChIKey: AJQHZUHMMVQREQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.903803
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.069202
• LogD (pH = 7.4): 3.0692022
• Log P: 3.0692022
• 摩尔折射率: 127.3053 cm^3
• 极化性: 50.0472 Å^3
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.17
• LOG S: -6.18
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 6