[(2-butoxy-3-methoxyphenyl)methyl][1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]amine

• ChemBase编号: 765051
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: n1c(onc1C)C(NCc1c(c(OC)ccc1)OCCCC)CC
• Canonical SMILES: CCCCOc1c(CNC(c2onc(n2)C)CC)cccc1OC
• InChI: InChI=1S/C18H27N3O3/c1-5-7-11-23-17-14(9-8-10-16(17)22-4)12-19-15(6-2)18-20-13(3)21-24-18/h8-10,15,19H,5-7,11-12H2,1-4H3
• InChIKey: XGUSVCYWJWTUCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butoxy-3-methoxyphenyl)methyl][1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]amine
• IUPAC传统名: [(2-butoxy-3-methoxyphenyl)methyl][1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]amine
• 别名: (2-butoxy-3-methoxybenzyl)[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8214555
• LogD (pH = 7.4): 3.5832934
• Log P: 3.6106572
• 摩尔折射率: 94.304 cm^3
• 极化性: 36.246025 Å^3
• 极化表面积: 69.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.65
• 极化表面积: 69.41 Å^2
• 可自由旋转的化学键: 10