1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 487403
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)CCCn1ccnc1C)OC
• InChI: InChI=1S/C20H27N3O3/c1-15-21-9-12-22(15)10-4-5-20(24)23-11-8-16(14-23)18-13-17(25-2)6-7-19(18)26-3/h6-7,9,12-13,16H,4-5,8,10-11,14H2,1-3H3
• InChIKey: HQEKTEXBPJACLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: 1-{4-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-4-oxobutyl}-2-methyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42190543
• LogD (pH = 7.4): 1.1897482
• Log P: 1.434815
• 摩尔折射率: 100.5388 cm^3
• 极化性: 38.74918 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: 1.82
• LOG S: -3.36
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7