1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 749146
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)CCn1ccnc1CC)OC
• InChI: InChI=1S/C20H27N3O3/c1-4-19-21-9-12-22(19)11-8-20(24)23-10-7-15(14-23)17-13-16(25-2)5-6-18(17)26-3/h5-6,9,12-13,15H,4,7-8,10-11,14H2,1-3H3
• InChIKey: KQFGBQIQLWUVNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
• 别名: 1-{3-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-3-oxopropyl}-2-ethyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.85273474
• LogD (pH = 7.4): 1.6497498
• Log P: 1.8466897
• 摩尔折射率: 100.4107 cm^3
• 极化性: 38.748714 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.63
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7