3-{2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione

• ChemBase编号: 426195
• 分子式: C25H25N3O4S
• 平均质量: 463.5487
• 单一同位素质量: 463.1565773
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1C(c2nc3c(s2)cccc3)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N(C1=O)C)CC(=O)N1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H25N3O4S/c1-27-21(29)14-25(24(27)31,16-8-3-5-11-19(16)32-2)15-22(30)28-13-7-10-18(28)23-26-17-9-4-6-12-20(17)33-23/h3-6,8-9,11-12,18H,7,10,13-15H2,1-2H3
• InChIKey: OTJYXZFDGRYGHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
• 别名: 3-{2-[2-(1,3-benzothiazol-2-yl)-1-pyrrolidinyl]-2-oxoethyl}-3-(2-methoxyphenyl)-1-methyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.552496
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6256502
• LogD (pH = 7.4): 2.6256928
• Log P: 2.6256936
• 摩尔折射率: 122.9904 cm^3
• 极化性: 49.02962 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -5.07
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 4