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

• ChemBase编号: 373338
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: N1(C(=O)Cc2onc(c2)C)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)Cc1onc(c1)C)OC
• InChI: InChI=1S/C18H22N2O4/c1-12-8-15(24-19-12)10-18(21)20-7-6-13(11-20)16-9-14(22-2)4-5-17(16)23-3/h4-5,8-9,13H,6-7,10-11H2,1-3H3
• InChIKey: JLTLSEDWHLDDKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2565472
• LogD (pH = 7.4): 1.256552
• Log P: 1.2565521
• 摩尔折射率: 89.9262 cm^3
• 极化性: 34.25546 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: 1.68
• LOG S: -3.04
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5