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

• ChemBase编号: 368699
• 分子式: C26H26ClN3O3S
• 平均质量: 496.02094
• 单一同位素质量: 495.13834039
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1nc2c(s1)cccc2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(N(Cc1nc2c(s1)cccc2)C)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C26H26ClN3O3S/c1-29(16-22-28-20-12-6-7-13-21(20)34-22)23(31)14-26(18-10-4-5-11-19(18)27)15-24(32)30(25(26)33)17-8-2-3-9-17/h4-7,10-13,17H,2-3,8-9,14-16H2,1H3
• InChIKey: SJMNKNVMCZSLBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-(1,3-benzothiazol-2-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1243067
• LogD (pH = 7.4): 4.1243567
• Log P: 4.1243577
• 摩尔折射率: 130.4589 cm^3
• 极化性: 52.064064 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 4.25
• LOG S: -6.0
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6