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

• ChemBase编号: 573857
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: n1c(noc1C)CN(Cc1cc(c(OC(CC)C)cc1)OC)CC
• Canonical SMILES: CCC(Oc1ccc(cc1OC)CN(Cc1noc(n1)C)CC)C
• InChI: InChI=1S/C18H27N3O3/c1-6-13(3)23-16-9-8-15(10-17(16)22-5)11-21(7-2)12-18-19-14(4)24-20-18/h8-10,13H,6-7,11-12H2,1-5H3
• InChIKey: AUENMRRFKXHBFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8995516
• LogD (pH = 7.4): 3.3314095
• Log P: 3.3409474
• 摩尔折射率: 95.1472 cm^3
• 极化性: 36.246197 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