1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one

• ChemBase编号: 350260
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: c1(CC(=O)N2CC(c3c(ccc(c3)OC)OC)CC2)sc(nc1C)C
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)Cc1sc(nc1C)C)OC
• InChI: InChI=1S/C19H24N2O3S/c1-12-18(25-13(2)20-12)10-19(22)21-8-7-14(11-21)16-9-15(23-3)5-6-17(16)24-4/h5-6,9,14H,7-8,10-11H2,1-4H3
• InChIKey: BNOHTRJZHQNBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethanone
• 别名: 5-{2-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-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): 1.8844223
• LogD (pH = 7.4): 1.8862787
• Log P: 1.8863025
• 摩尔折射率: 98.0399 cm^3
• 极化性: 37.795044 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.13
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5