{[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 785061
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: n1c(noc1C)CN(Cc1cc(c(cc1)OC)COC)C
• Canonical SMILES: COCc1cc(ccc1OC)CN(Cc1noc(n1)C)C
• InChI: InChI=1S/C15H21N3O3/c1-11-16-15(17-21-11)9-18(2)8-12-5-6-14(20-4)13(7-12)10-19-3/h5-7H,8-10H2,1-4H3
• InChIKey: LAXLRINRNFAYCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}(methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: 1-[4-methoxy-3-(methoxymethyl)phenyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3891197
• LogD (pH = 7.4): 1.7388982
• Log P: 1.7458075
• 摩尔折射率: 81.8111 cm^3
• 极化性: 30.741798 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 1.5
• LOG S: -1.6
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7