1-(2-methoxyethyl)-2-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-imidazole

• ChemBase编号: 787074
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(c2c(OC)cccc2)CCC1)Cc1n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1CN1CCCC1c1ccccc1OC
• InChI: InChI=1S/C18H25N3O2/c1-22-13-12-20-11-9-19-18(20)14-21-10-5-7-16(21)15-6-3-4-8-17(15)23-2/h3-4,6,8-9,11,16H,5,7,10,12-14H2,1-2H3
• InChIKey: MTFPQIHKEPYAKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-2-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-imidazole
• IUPAC传统名: 1-(2-methoxyethyl)-2-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}imidazole
• 别名: 1-(2-methoxyethyl)-2-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.672461
• LogD (pH = 7.4): 1.9358375
• Log P: 2.0784059
• 摩尔折射率: 91.1097 cm^3
• 极化性: 35.38928 Å^3
• 极化表面积: 39.52 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: 2.03
• LOG S: -2.23
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7