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

• ChemBase编号: 597481
• 分子式: C20H22N4O5
• 平均质量: 398.41248
• 单一同位素质量: 398.15901982
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)CN1C(c2nonc2C)CCC1
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)CN1CCCC1c1nonc1C)C
• InChI: InChI=1S/C20H22N4O5/c1-11-18(23-29-22-11)15-5-4-6-24(15)9-14-12(2)28-20(21-14)13-7-16(25-3)19-17(8-13)26-10-27-19/h7-8,15H,4-6,9-10H2,1-3H3
• InChIKey: LMDSJTUDBBHXLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.8754217
• LogD (pH = 7.4): 1.7356765
• Log P: 1.7718139
• 摩尔折射率: 113.6081 cm^3
• 极化性: 39.87428 Å^3
• 极化表面积: 95.88 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: 9
• 质子供体: 0
• Log P: 2.27
• LOG S: -1.88
• 极化表面积: 95.88 Å^2
• 可自由旋转的化学键: 4