3-(2-methoxyphenyl)-1-methyl-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 371549
• 分子式: C22H25N3O4S
• 平均质量: 427.5166
• 单一同位素质量: 427.1565773
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1C(c2nccs2)CCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1(CC(=O)N2CCCCC2c2nccs2)CC(=O)N(C1=O)C
• InChI: InChI=1S/C22H25N3O4S/c1-24-18(26)13-22(21(24)28,15-7-3-4-9-17(15)29-2)14-19(27)25-11-6-5-8-16(25)20-23-10-12-30-20/h3-4,7,9-10,12,16H,5-6,8,11,13-14H2,1-2H3
• InChIKey: KFQPVVQQRPANKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-1-methyl-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-methoxyphenyl)-1-methyl-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-methoxyphenyl)-1-methyl-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)-1-piperidinyl]ethyl}-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): 1.5886638
• LogD (pH = 7.4): 1.5888269
• Log P: 1.5888289
• 摩尔折射率: 111.7291 cm^3
• 极化性: 43.40141 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: 1.19
• LOG S: -3.46
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 4