2-{[4-phenyl-5-(2,4,5-trimethoxyphenyl)-1H-imidazol-1-yl]methyl}morpholine

• ChemBase编号: 639277
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: c1(n(cnc1c1ccccc1)CC1OCCNC1)c1c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1c1n(cnc1c1ccccc1)CC1CNCCO1)OC
• InChI: InChI=1S/C23H27N3O4/c1-27-19-12-21(29-3)20(28-2)11-18(19)23-22(16-7-5-4-6-8-16)25-15-26(23)14-17-13-24-9-10-30-17/h4-8,11-12,15,17,24H,9-10,13-14H2,1-3H3
• InChIKey: VCGUTDBEDWJRBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-phenyl-5-(2,4,5-trimethoxyphenyl)-1H-imidazol-1-yl]methyl}morpholine
• IUPAC传统名: 2-{[4-phenyl-5-(2,4,5-trimethoxyphenyl)imidazol-1-yl]methyl}morpholine
• 别名: 2-{[4-phenyl-5-(2,4,5-trimethoxyphenyl)-1H-imidazol-1-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.25799957
• LogD (pH = 7.4): 1.5839752
• Log P: 2.6826034
• 摩尔折射率: 114.5461 cm^3
• 极化性: 47.228497 Å^3
• 极化表面积: 66.77 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: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.97
• 极化表面积: 66.77 Å^2
• 可自由旋转的化学键: 7