3-[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-4-phenyl-1H-imidazol-1-yl]propan-1-ol

• ChemBase编号: 413650
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: n1c(c(n(c1)CCCO)c1cc2c(OC(C2)C)cc1)c1ccccc1
• Canonical SMILES: OCCCn1cnc(c1c1ccc2c(c1)CC(O2)C)c1ccccc1
• InChI: InChI=1S/C21H22N2O2/c1-15-12-18-13-17(8-9-19(18)25-15)21-20(16-6-3-2-4-7-16)22-14-23(21)10-5-11-24/h2-4,6-9,13-15,24H,5,10-12H2,1H3
• InChIKey: SSECPSDKZSSTFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.923079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0856638
• LogD (pH = 7.4): 3.3425238
• Log P: 3.347404
• 摩尔折射率: 99.0367 cm^3
• 极化性: 40.573807 Å^3
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.7
• LOG S: -5.65
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 5