2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-4-[(2-propyl-1H-imidazol-1-yl)methyl]-1,3-oxazole

• ChemBase编号: 817241
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)Cn1c(ncc1)CCC
• Canonical SMILES: CCCc1nccn1Cc1nc(oc1C)c1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O4/c1-4-5-17-20-6-7-22(17)10-14-12(2)26-19(21-14)13-8-15(23-3)18-16(9-13)24-11-25-18/h6-9H,4-5,10-11H2,1-3H3
• InChIKey: RWZGKYCWWMZIBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-4-[(2-propyl-1H-imidazol-1-yl)methyl]-1,3-oxazole
• IUPAC传统名: 2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-4-[(2-propylimidazol-1-yl)methyl]-1,3-oxazole
• 别名: 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-4-[(2-propyl-1H-imidazol-1-yl)methyl]-1,3-oxazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8027489
• LogD (pH = 7.4): 2.6105251
• Log P: 2.7843513
• 摩尔折射率: 104.8593 cm^3
• 极化性: 36.968777 Å^3
• 极化表面积: 71.54 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: 6
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.47
• 极化表面积: 71.54 Å^2
• 可自由旋转的化学键: 6