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

• ChemBase编号: 857529
• 分子式: C23H22N4O4
• 平均质量: 418.44518
• 单一同位素质量: 418.1641052
• SMILES: n1c(noc1CN1CCC(c2nc3c(o2)cccc3)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCC(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H22N4O4/c1-29-23(28)17-8-6-15(7-9-17)21-25-20(31-26-21)14-27-12-10-16(11-13-27)22-24-18-4-2-3-5-19(18)30-22/h2-9,16H,10-14H2,1H3
• InChIKey: WKIBOHMMTSWCHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[4-(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): 2.4229367
• LogD (pH = 7.4): 3.9630842
• Log P: 4.211412
• 摩尔折射率: 124.8822 cm^3
• 极化性: 44.99384 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: 3.05
• LOG S: -4.32
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 5