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

• ChemBase编号: 504748
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: n1(c(nc2c1cccc2C)CO)Cc1nc(oc1C)c1occc1
• Canonical SMILES: OCc1nc2c(n1Cc1nc(oc1C)c1ccco1)cccc2C
• InChI: InChI=1S/C18H17N3O3/c1-11-5-3-6-14-17(11)20-16(10-22)21(14)9-13-12(2)24-18(19-13)15-7-4-8-23-15/h3-8,22H,9-10H2,1-2H3
• InChIKey: PTMVOWRIFXTVFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.003431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2441683
• LogD (pH = 7.4): 2.333554
• Log P: 2.3348327
• 摩尔折射率: 98.4913 cm^3
• 极化性: 35.1197 Å^3
• 极化表面积: 77.22 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: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.07
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 4