{5-[1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1H-imidazol-2-yl]furan-2-yl}methanol

• ChemBase编号: 351733
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: c1(n(CC2c3c(CCO2)cccc3)ccn1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nccn1CC1OCCc2c1cccc2
• InChI: InChI=1S/C18H18N2O3/c21-12-14-5-6-16(23-14)18-19-8-9-20(18)11-17-15-4-2-1-3-13(15)7-10-22-17/h1-6,8-9,17,21H,7,10-12H2
• InChIKey: PZYXLYNNTMSYRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1H-imidazol-2-yl]furan-2-yl}methanol
• IUPAC传统名: {5-[1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)imidazol-2-yl]furan-2-yl}methanol
• 别名: {5-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1H-imidazol-2-yl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.705646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0090153
• LogD (pH = 7.4): 2.0920808
• Log P: 2.0932734
• 摩尔折射率: 96.7313 cm^3
• 极化性: 33.500816 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: 1.0
• LOG S: -2.32
• 极化表面积: 60.42 Å^2
• 可自由旋转的化学键: 4