[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]({[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 683981
• 分子式: C19H22N4O5
• 平均质量: 386.40178
• 单一同位素质量: 386.15901982
• SMILES: n1c(oc(c1CN(Cc1nc(on1)CC)C)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: CCc1onc(n1)CN(Cc1nc(oc1C)c1cc(OC)c2c(c1)OCO2)C
• InChI: InChI=1S/C19H22N4O5/c1-5-17-21-16(22-28-17)9-23(3)8-13-11(2)27-19(20-13)12-6-14(24-4)18-15(7-12)25-10-26-18/h6-7H,5,8-10H2,1-4H3
• InChIKey: QUSRXGLBUBWATQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]({[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: [(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]({[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.584179
• LogD (pH = 7.4): 2.636242
• Log P: 2.6369476
• 摩尔折射率: 111.0763 cm^3
• 极化性: 38.754414 Å^3
• 极化表面积: 95.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.4
• 极化表面积: 95.88 Å^2
• 可自由旋转的化学键: 7