3-(1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,3-benzodiazol-2-yl)propan-1-ol

• ChemBase编号: 570031
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: n1(c(nc2c1cccc2)CCCO)Cc1nc(oc1C)c1occc1
• Canonical SMILES: OCCCc1nc2c(n1Cc1nc(oc1C)c1ccco1)cccc2
• InChI: InChI=1S/C19H19N3O3/c1-13-15(21-19(25-13)17-8-5-11-24-17)12-22-16-7-3-2-6-14(16)20-18(22)9-4-10-23/h2-3,5-8,11,23H,4,9-10,12H2,1H3
• InChIKey: NQHYQQGVROGHGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,3-benzodiazol-2-yl)propan-1-ol
• IUPAC传统名: 3-(1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3-benzodiazol-2-yl)propan-1-ol
• 别名: 3-(1-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-benzimidazol-2-yl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.95817
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8055423
• LogD (pH = 7.4): 2.3323677
• Log P: 2.3470852
• 摩尔折射率: 102.9045 cm^3
• 极化性: 36.962074 Å^3
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.01
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 6