{[4-(butan-2-yloxy)-3-ethoxyphenyl]methyl}[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase编号: 821671
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: n1nc(oc1CNCc1cc(c(OC(CC)C)cc1)OCC)C
• Canonical SMILES: CCOc1cc(CNCc2nnc(o2)C)ccc1OC(CC)C
• InChI: InChI=1S/C17H25N3O3/c1-5-12(3)22-15-8-7-14(9-16(15)21-6-2)10-18-11-17-20-19-13(4)23-17/h7-9,12,18H,5-6,10-11H2,1-4H3
• InChIKey: NTOMTHMGPATKLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(butan-2-yloxy)-3-ethoxyphenyl]methyl}[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: {[3-ethoxy-4-(sec-butoxy)phenyl]methyl}[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: (4-sec-butoxy-3-ethoxybenzyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7986407
• LogD (pH = 7.4): 1.7273254
• Log P: 1.7711095
• 摩尔折射率: 89.9783 cm^3
• 极化性: 34.407497 Å^3
• 极化表面积: 69.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.2
• 极化表面积: 69.41 Å^2
• 可自由旋转的化学键: 9