3-cyclopropyl-1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 575566
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)Cn1nc(nc1)C1CC1
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)Cn1cnc(n1)C1CC1)C
• InChI: InChI=1S/C18H18N4O4/c1-10-13(7-22-8-19-17(21-22)11-3-4-11)20-18(26-10)12-5-14(23-2)16-15(6-12)24-9-25-16/h5-6,8,11H,3-4,7,9H2,1-2H3
• InChIKey: VXGPEKVKDZSOIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• 别名: 3-cyclopropyl-1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4543328
• LogD (pH = 7.4): 2.454463
• Log P: 2.4544647
• 摩尔折射率: 113.4403 cm^3
• 极化性: 35.38904 Å^3
• 极化表面积: 84.43 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: 7
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.12
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 5