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

• ChemBase编号: 859662
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1(c(nc2c1cccc2)C1OCCC1)Cc1nc(oc1C)c1occc1
• Canonical SMILES: Cc1oc(nc1Cn1c(nc2c1cccc2)C1CCCO1)c1ccco1
• InChI: InChI=1S/C20H19N3O3/c1-13-15(22-20(26-13)18-9-5-11-25-18)12-23-16-7-3-2-6-14(16)21-19(23)17-8-4-10-24-17/h2-3,5-7,9,11,17H,4,8,10,12H2,1H3
• InChIKey: PWOORPPMNAJVHF-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}-2-(oxolan-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(oxolan-2-yl)-1,3-benzodiazole
• 别名: 1-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(tetrahydrofuran-2-yl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.044506
• LogD (pH = 7.4): 3.081793
• Log P: 3.0822916
• 摩尔折射率: 105.4876 cm^3
• 极化性: 38.224876 Å^3
• 极化表面积: 66.22 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: 0
• Log P: 2.88
• LOG S: -4.21
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 4