methyl 4-(1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-4-phenyl-1H-imidazol-5-yl)benzoate

• ChemBase编号: 539414
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C(=O)OC)cc1)CC1(CO)CCOCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1n(cnc1c1ccccc1)CC1(CO)CCOCC1
• InChI: InChI=1S/C24H26N2O4/c1-29-23(28)20-9-7-19(8-10-20)22-21(18-5-3-2-4-6-18)25-17-26(22)15-24(16-27)11-13-30-14-12-24/h2-10,17,27H,11-16H2,1H3
• InChIKey: GUSRAMFCJAAENT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-4-phenyl-1H-imidazol-5-yl)benzoate
• IUPAC传统名: methyl 4-(3-{[4-(hydroxymethyl)oxan-4-yl]methyl}-5-phenylimidazol-4-yl)benzoate
• 别名: methyl 4-(1-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-4-phenyl-1H-imidazol-5-yl)benzoate

理论计算性质

JChem

• Acid pKa: 15.053744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9790623
• LogD (pH = 7.4): 3.197365
• Log P: 3.2012475
• 摩尔折射率: 115.179 cm^3
• 极化性: 46.869774 Å^3
• 极化表面积: 73.58 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: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.52
• 极化表面积: 73.58 Å^2
• 可自由旋转的化学键: 7