1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase编号: 422385
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(CC(=O)N2CC(c3c(ccc(c3)OC)OC)CC2)c(onc1C)C
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)Cc1c(C)noc1C)OC
• InChI: InChI=1S/C19H24N2O4/c1-12-16(13(2)25-20-12)10-19(22)21-8-7-14(11-21)17-9-15(23-3)5-6-18(17)24-4/h5-6,9,14H,7-8,10-11H2,1-4H3
• InChIKey: VKFDTBCCQXZNLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• 别名: 4-{2-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-3,5-dimethylisoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5360647
• LogD (pH = 7.4): 1.5361116
• Log P: 1.5361123
• 摩尔折射率: 95.1984 cm^3
• 极化性: 36.014584 Å^3
• 极化表面积: 64.8 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: 2.14
• LOG S: -3.54
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5