methyl 4-(5-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 590954
• 分子式: C23H22N4O4
• 平均质量: 418.44518
• 单一同位素质量: 418.1641052
• SMILES: c1(nc2c(o1)cccc2)C1CN(Cc2nc(no2)c2ccc(C(=O)OC)cc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H22N4O4/c1-29-23(28)16-10-8-15(9-11-16)21-25-20(31-26-21)14-27-12-4-5-17(13-27)22-24-18-6-2-3-7-19(18)30-22/h2-3,6-11,17H,4-5,12-14H2,1H3
• InChIKey: MRKLNHVEJNRXGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[3-(1,3-benzoxazol-2-yl)-1-piperidinyl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.082146
• LogD (pH = 7.4): 3.8177671
• Log P: 4.357352
• 摩尔折射率: 124.7282 cm^3
• 极化性: 44.99369 Å^3
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.29
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 5