3-(1-{[2-(6-chloro-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: 737498
• 分子式: C19H19ClN4O4
• 平均质量: 402.83156
• 单一同位素质量: 402.10948279
• SMILES: c1(nc(c(o1)C)CN1C(c2nonc2C)CCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCCC1c1nonc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C19H19ClN4O4/c1-10-18(23-28-22-10)15-4-3-5-24(15)8-14-11(2)27-19(21-14)12-6-16-17(7-13(12)20)26-9-25-16/h6-7,15H,3-5,8-9H2,1-2H3
• InChIKey: BIHKGEDUVUHPJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(6-chloro-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-(6-chloro-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-(6-chloro-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6714066
• LogD (pH = 7.4): 2.5004222
• Log P: 2.5335298
• 摩尔折射率: 111.9497 cm^3
• 极化性: 39.264935 Å^3
• 极化表面积: 86.65 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: 8
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.31
• 极化表面积: 86.65 Å^2
• 可自由旋转的化学键: 4