4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 652748
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(C(=O)N2CC(c3c(ccc(c3)OC)OC)CC2)c(onc1C)C
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)c1c(C)noc1C)OC
• InChI: InChI=1S/C18H22N2O4/c1-11-17(12(2)24-19-11)18(21)20-8-7-13(10-20)15-9-14(22-3)5-6-16(15)23-4/h5-6,9,13H,7-8,10H2,1-4H3
• InChIKey: BNAODHDSEMMLBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1,2-oxazole
• 别名: 4-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-3,5-dimethylisoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5559375
• LogD (pH = 7.4): 1.5559467
• Log P: 1.5559468
• 摩尔折射率: 91.147 cm^3
• 极化性: 33.97812 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.57
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4