(1-{3-[1-(2-methoxy-2-methylpropyl)-1H-imidazol-2-yl]phenyl}ethyl)dimethylamine

• ChemBase编号: 545392
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: n1(c(ncc1)c1cc(C(N(C)C)C)ccc1)CC(OC)(C)C
• Canonical SMILES: COC(Cn1ccnc1c1cccc(c1)C(N(C)C)C)(C)C
• InChI: InChI=1S/C18H27N3O/c1-14(20(4)5)15-8-7-9-16(12-15)17-19-10-11-21(17)13-18(2,3)22-6/h7-12,14H,13H2,1-6H3
• InChIKey: PXZNOMIOLHAABJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{3-[1-(2-methoxy-2-methylpropyl)-1H-imidazol-2-yl]phenyl}ethyl)dimethylamine
• IUPAC传统名: (1-{3-[1-(2-methoxy-2-methylpropyl)imidazol-2-yl]phenyl}ethyl)dimethylamine
• 别名: (1-{3-[1-(2-methoxy-2-methylpropyl)-1H-imidazol-2-yl]phenyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7115204
• LogD (pH = 7.4): 1.2190431
• Log P: 3.11137
• 摩尔折射率: 102.0731 cm^3
• 极化性: 36.147953 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.37
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6