5-(3-fluoro-4-methoxyphenyl)-1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-phenyl-1H-imidazole

• ChemBase编号: 735802
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)OC)F)CC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)Cn1cnc(c1c1ccc(c(c1)F)OC)c1ccccc1
• InChI: InChI=1S/C24H28FN3O2/c1-29-13-12-27-11-10-18(15-27)16-28-17-26-23(19-6-4-3-5-7-19)24(28)20-8-9-22(30-2)21(25)14-20/h3-9,14,17-18H,10-13,15-16H2,1-2H3
• InChIKey: YXHQXXRKWTZXPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluoro-4-methoxyphenyl)-1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(3-fluoro-4-methoxyphenyl)-1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-phenylimidazole
• 别名: 5-(3-fluoro-4-methoxyphenyl)-1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11036433
• LogD (pH = 7.4): 1.4212619
• Log P: 3.701204
• 摩尔折射率: 116.9798 cm^3
• 极化性: 47.36582 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.11
• LOG S: -4.69
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8