5-{1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-phenyl-1H-imidazol-5-yl}pyrimidine

• ChemBase编号: 552840
• 分子式: C23H20N4O
• 平均质量: 368.4311
• 单一同位素质量: 368.16371128
• SMILES: n1(c(c(nc1)c1ccccc1)c1cncnc1)Cc1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)Cn1cnc(c1c1cncnc1)c1ccccc1
• InChI: InChI=1S/C23H20N4O/c1-16-9-19-10-17(7-8-21(19)28-16)13-27-15-26-22(18-5-3-2-4-6-18)23(27)20-11-24-14-25-12-20/h2-8,10-12,14-16H,9,13H2,1H3
• InChIKey: BXUCAYQEOJUQPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-phenyl-1H-imidazol-5-yl}pyrimidine
• IUPAC传统名: 5-{3-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5-phenylimidazol-4-yl}pyrimidine
• 别名: 5-{1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-phenyl-1H-imidazol-5-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6553216
• LogD (pH = 7.4): 3.776662
• Log P: 3.7785091
• 摩尔折射率: 109.1559 cm^3
• 极化性: 44.091106 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.46
• LOG S: -5.69
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4