1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 691915
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)CCc1scnc1C)OC
• InChI: InChI=1S/C19H24N2O3S/c1-13-18(25-12-20-13)6-7-19(22)21-9-8-14(11-21)16-10-15(23-2)4-5-17(16)24-3/h4-5,10,12,14H,6-9,11H2,1-3H3
• InChIKey: KFJXIOPHEPFOIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 5-{3-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-3-oxopropyl}-4-methyl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.207473
• LogD (pH = 7.4): 2.2078023
• Log P: 2.2078063
• 摩尔折射率: 98.3542 cm^3
• 极化性: 37.875084 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.01
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6