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

• ChemBase编号: 670618
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)CCc1c(C)noc1C)OC
• InChI: InChI=1S/C20H26N2O4/c1-13-17(14(2)26-21-13)6-8-20(23)22-10-9-15(12-22)18-11-16(24-3)5-7-19(18)25-4/h5,7,11,15H,6,8-10,12H2,1-4H3
• InChIKey: LNSCAMSPCXTLOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.980627
• LogD (pH = 7.4): 1.9806802
• Log P: 1.980681
• 摩尔折射率: 99.7994 cm^3
• 极化性: 37.85147 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.08
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6