[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl][2-(2-methoxyphenoxy)ethyl]amine

• ChemBase编号: 862789
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1=C(CC(O1)(CNCCOc1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1OCCNCC1(C)ON=C(C1)C
• InChI: InChI=1S/C15H22N2O3/c1-12-10-15(2,20-17-12)11-16-8-9-19-14-7-5-4-6-13(14)18-3/h4-7,16H,8-11H2,1-3H3
• InChIKey: UFJJLLZKRVQHLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl][2-(2-methoxyphenoxy)ethyl]amine
• IUPAC传统名: [(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl][2-(2-methoxyphenoxy)ethyl]amine
• 别名: N-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)methyl]-2-(2-methoxyphenoxy)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.023103
• LogD (pH = 7.4): 0.58306926
• Log P: 1.8943807
• 摩尔折射率: 76.6873 cm^3
• 极化性: 30.474434 Å^3
• 极化表面积: 52.08 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: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.08
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 7