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

• ChemBase编号: 516303
• 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)C(C)C
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)Cn1ccnc1C(C)C)C
• InChI: InChI=1S/C19H21N3O4/c1-11(2)18-20-5-6-22(18)9-14-12(3)26-19(21-14)13-7-15(23-4)17-16(8-13)24-10-25-17/h5-8,11H,9-10H2,1-4H3
• InChIKey: KIESRGIFFPDXMA-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-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1,3-oxazole
• IUPAC传统名: 4-[(2-isopropylimidazol-1-yl)methyl]-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazole
• 别名: 4-[(2-isopropyl-1H-imidazol-1-yl)methyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-5-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): 1.9216318
• LogD (pH = 7.4): 2.7382586
• Log P: 2.8827689
• 摩尔折射率: 104.8328 cm^3
• 极化性: 36.968437 Å^3
• 极化表面积: 71.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.32
• 极化表面积: 71.54 Å^2
• 可自由旋转的化学键: 5