3-cyclopentyl-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: 606262
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)Cn1nc(nc1)C1CCCC1
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)Cn1cnc(n1)C1CCCC1
• InChI: InChI=1S/C20H22N4O4/c1-12-15(9-24-10-21-19(23-24)13-5-3-4-6-13)22-20(28-12)14-7-16(25-2)18-17(8-14)26-11-27-18/h7-8,10,13H,3-6,9,11H2,1-2H3
• InChIKey: QIMOZIHSFCYXON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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): 3.2948117
• LogD (pH = 7.4): 3.2949414
• Log P: 3.294943
• 摩尔折射率: 122.6423 cm^3
• 极化性: 39.054203 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: 3.09
• LOG S: -4.63
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 5