methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]{[3-(propan-2-yloxy)phenyl]methyl}amine

• ChemBase编号: 862219
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: n1(c(ncc1)C)CCN(Cc1cc(OC(C)C)ccc1)C
• Canonical SMILES: CN(Cc1cccc(c1)OC(C)C)CCn1ccnc1C
• InChI: InChI=1S/C17H25N3O/c1-14(2)21-17-7-5-6-16(12-17)13-19(4)10-11-20-9-8-18-15(20)3/h5-9,12,14H,10-11,13H2,1-4H3
• InChIKey: FESWFXTUCLSMBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]{[3-(propan-2-yloxy)phenyl]methyl}amine
• IUPAC传统名: [(3-isopropoxyphenyl)methyl](methyl)[2-(2-methylimidazol-1-yl)ethyl]amine
• 别名: (3-isopropoxybenzyl)methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.98323333
• LogD (pH = 7.4): 1.3097521
• Log P: 2.560346
• 摩尔折射率: 86.6125 cm^3
• 极化性: 33.52082 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.71
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7