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

• ChemBase编号: 774472
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)Cn1c(ncc1)C
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)Cn1ccnc1C)C
• InChI: InChI=1S/C17H17N3O4/c1-10-13(8-20-5-4-18-11(20)2)19-17(24-10)12-6-14(21-3)16-15(7-12)22-9-23-16/h4-7H,8-9H2,1-3H3
• InChIKey: XSPRQHUWQQIWSN-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-methyl-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-methylimidazol-1-yl)methyl]-1,3-oxazole
• 别名: 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-4-[(2-methyl-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): 0.6329715
• LogD (pH = 7.4): 1.4132488
• Log P: 1.6392467
• 摩尔折射率: 95.6314 cm^3
• 极化性: 33.299217 Å^3
• 极化表面积: 71.54 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: 6
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.36
• 极化表面积: 71.54 Å^2
• 可自由旋转的化学键: 4