4-(benzyloxy)-1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase编号: 634075
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1CCC(CC1)OCc1ccccc1)C
• Canonical SMILES: Cc1ccc(s1)c1nc(c(o1)C)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C22H26N2O2S/c1-16-8-9-21(27-16)22-23-20(17(2)26-22)14-24-12-10-19(11-13-24)25-15-18-6-4-3-5-7-18/h3-9,19H,10-15H2,1-2H3
• InChIKey: JDGJWKLUDOTELV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-(benzyloxy)-1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 4-(benzyloxy)-1-{[5-methyl-2-(5-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2799613
• LogD (pH = 7.4): 3.917159
• Log P: 4.2710056
• 摩尔折射率: 120.0735 cm^3
• 极化性: 42.750954 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.39
• LOG S: -4.95
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6