{[2-(butan-2-yloxy)-3-methoxyphenyl]methyl}[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]methylamine

• ChemBase编号: 500021
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: n1c(noc1CC)CN(Cc1c(OC(CC)C)c(OC)ccc1)C
• Canonical SMILES: CCC(Oc1c(cccc1OC)CN(Cc1noc(n1)CC)C)C
• InChI: InChI=1S/C18H27N3O3/c1-6-13(3)23-18-14(9-8-10-15(18)22-5)11-21(4)12-16-19-17(7-2)24-20-16/h8-10,13H,6-7,11-12H2,1-5H3
• InChIKey: BKCCYHMYWIEKDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(butan-2-yloxy)-3-methoxyphenyl]methyl}[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]methylamine
• IUPAC传统名: [(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]({[3-methoxy-2-(sec-butoxy)phenyl]methyl})methylamine
• 别名: (2-sec-butoxy-3-methoxybenzyl)[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5247853
• LogD (pH = 7.4): 3.638473
• Log P: 3.6401334
• 摩尔折射率: 95.0255 cm^3
• 极化性: 36.24618 Å^3
• 极化表面积: 60.62 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: 0
• Log P: 2.92
• LOG S: -3.12
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 9