{5-[1-(2,2,6-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1H-imidazol-2-yl]furan-2-yl}methanol

• ChemBase编号: 714243
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: n1(c(c2oc(cc2)CO)ncc1)C1c2c(OC(C1)(C)C)ccc(c2)C
• Canonical SMILES: OCc1ccc(o1)c1nccn1C1CC(C)(C)Oc2c1cc(C)cc2
• InChI: InChI=1S/C20H22N2O3/c1-13-4-6-17-15(10-13)16(11-20(2,3)25-17)22-9-8-21-19(22)18-7-5-14(12-23)24-18/h4-10,16,23H,11-12H2,1-3H3
• InChIKey: TWAPYFLBTOOLIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[1-(2,2,6-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1H-imidazol-2-yl]furan-2-yl}methanol
• IUPAC传统名: {5-[1-(2,2,6-trimethyl-3,4-dihydro-1-benzopyran-4-yl)imidazol-2-yl]furan-2-yl}methanol
• 别名: {5-[1-(2,2,6-trimethyl-3,4-dihydro-2H-chromen-4-yl)-1H-imidazol-2-yl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.705067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9645078
• LogD (pH = 7.4): 3.0406153
• Log P: 3.041697
• 摩尔折射率: 105.836 cm^3
• 极化性: 37.172447 Å^3
• 极化表面积: 60.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.84
• 极化表面积: 60.42 Å^2
• 可自由旋转的化学键: 3