(5-{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1H-imidazol-2-yl}furan-2-yl)methanol

• ChemBase编号: 535070
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c1(n(Cc2cc3c(OC(C3)(C)C)cc2)ccn1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nccn1Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C19H20N2O3/c1-19(2)10-14-9-13(3-5-16(14)24-19)11-21-8-7-20-18(21)17-6-4-15(12-22)23-17/h3-9,22H,10-12H2,1-2H3
• InChIKey: ALVPAXLBGIQDCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1H-imidazol-2-yl}furan-2-yl)methanol
• IUPAC传统名: (5-{1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]imidazol-2-yl}furan-2-yl)methanol
• 别名: (5-{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1H-imidazol-2-yl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.705431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5382369
• LogD (pH = 7.4): 2.6188097
• Log P: 2.6199622
• 摩尔折射率: 101.5378 cm^3
• 极化性: 35.329258 Å^3
• 极化表面积: 60.42 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: 1
• Log P: 1.84
• LOG S: -3.14
• 极化表面积: 60.42 Å^2
• 可自由旋转的化学键: 4