5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2-methoxy-4-methyl-1,3-thiazole

• ChemBase编号: 634520
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: c1(C(=O)N2CC(c3c(ccc(c3)OC)OC)CC2)c(nc(s1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)c1sc(nc1C)OC)OC
• InChI: InChI=1S/C18H22N2O4S/c1-11-16(25-18(19-11)24-4)17(21)20-8-7-12(10-20)14-9-13(22-2)5-6-15(14)23-3/h5-6,9,12H,7-8,10H2,1-4H3
• InChIKey: OMVKQTDVOIXJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2-methoxy-4-methyl-1,3-thiazole
• IUPAC传统名: 5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2-methoxy-4-methyl-1,3-thiazole
• 别名: 5-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-2-methoxy-4-methyl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.309651
• LogD (pH = 7.4): 2.3096511
• Log P: 2.3096511
• 摩尔折射率: 95.4843 cm^3
• 极化性: 36.56942 Å^3
• 极化表面积: 60.89 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: 1.8
• LOG S: -3.38
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5