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

• ChemBase编号: 848844
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)Cn1c(ncc1)CC
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)Cn1ccnc1CC)C
• InChI: InChI=1S/C18H19N3O4/c1-4-16-19-5-6-21(16)9-13-11(2)25-18(20-13)12-7-14(22-3)17-15(8-12)23-10-24-17/h5-8H,4,9-10H2,1-3H3
• InChIKey: WHWCCNJNZUDBMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethyl-1H-imidazol-1-yl)methyl]-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazole
• IUPAC传统名: 4-[(2-ethylimidazol-1-yl)methyl]-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazole
• 别名: 4-[(2-ethyl-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): 1.3536398
• LogD (pH = 7.4): 2.1580412
• Log P: 2.3397827
• 摩尔折射率: 100.2583 cm^3
• 极化性: 35.133293 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: 2.61
• LOG S: -3.92
• 极化表面积: 71.54 Å^2
• 可自由旋转的化学键: 5