4-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-2-methyl-1,3-oxazole

• ChemBase编号: 329641
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: n1c(coc1C)CN1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)Cc1coc(n1)C)OC
• InChI: InChI=1S/C17H22N2O3/c1-12-18-14(11-22-12)10-19-7-6-13(9-19)16-8-15(20-2)4-5-17(16)21-3/h4-5,8,11,13H,6-7,9-10H2,1-3H3
• InChIKey: LFCFYGCRLKNXAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35060793
• LogD (pH = 7.4): 1.290697
• Log P: 1.6503023
• 摩尔折射率: 84.2626 cm^3
• 极化性: 32.628384 Å^3
• 极化表面积: 47.73 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: 1.39
• LOG S: -1.58
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5