4-({5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine

• ChemBase编号: 707586
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)c(c(on1)C)COC
• Canonical SMILES: COCc1c(C)onc1c1onc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C15H22N4O3/c1-10-12(9-20-3)14(18-21-10)15-16-13(17-22-15)8-11-4-6-19(2)7-5-11/h11H,4-9H2,1-3H3
• InChIKey: CHQWGRZGCYGQPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine
• IUPAC传统名: 4-({5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine
• 别名: 4-({5-[4-(methoxymethyl)-5-methylisoxazol-3-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3763146
• LogD (pH = 7.4): 0.3335696
• Log P: 1.7915658
• 摩尔折射率: 94.4883 cm^3
• 极化性: 31.512924 Å^3
• 极化表面积: 77.42 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: 0.89
• LOG S: -1.19
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 5