1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-5,6-dimethyl-1H-1,3-benzodiazole

• ChemBase编号: 539091
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: n1c(c(oc1c1occc1)C)Cn1c2c(nc1)cc(c(c2)C)C
• Canonical SMILES: Cc1oc(nc1Cn1cnc2c1cc(C)c(c2)C)c1ccco1
• InChI: InChI=1S/C18H17N3O2/c1-11-7-14-16(8-12(11)2)21(10-19-14)9-15-13(3)23-18(20-15)17-5-4-6-22-17/h4-8,10H,9H2,1-3H3
• InChIKey: QNIUNEZRCOXLRL-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}-5,6-dimethyl-1H-1,3-benzodiazole
• IUPAC传统名: 1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-5,6-dimethyl-1,3-benzodiazole
• 别名: 1-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5,6-dimethyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.956227
• LogD (pH = 7.4): 3.518711
• Log P: 3.5424376
• 摩尔折射率: 97.3896 cm^3
• 极化性: 34.428627 Å^3
• 极化表面积: 56.99 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: 0
• Log P: 3.55
• LOG S: -4.47
• 极化表面积: 56.99 Å^2
• 可自由旋转的化学键: 3