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

• ChemBase编号: 449806
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(C(=O)N2CC(c3c(ccc(c3)OC)OC)CC2)c(nc(s1)C)C
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1sc(nc1C)C)OC
• InChI: InChI=1S/C18H22N2O3S/c1-11-17(24-12(2)19-11)18(21)20-8-7-13(10-20)15-9-14(22-3)5-6-16(15)23-4/h5-6,9,13H,7-8,10H2,1-4H3
• InChIKey: TXZSVBYQZXVUNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9060476
• LogD (pH = 7.4): 1.9061359
• Log P: 1.9061371
• 摩尔折射率: 93.9885 cm^3
• 极化性: 35.767166 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.18
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4