methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl](2-phenylpropyl)amine

• ChemBase编号: 825659
• 分子式: C16H23N3
• 平均质量: 257.37392
• 单一同位素质量: 257.18919775
• SMILES: n1(c(ncc1)C)CCN(CC(c1ccccc1)C)C
• Canonical SMILES: CN(CC(c1ccccc1)C)CCn1ccnc1C
• InChI: InChI=1S/C16H23N3/c1-14(16-7-5-4-6-8-16)13-18(3)11-12-19-10-9-17-15(19)2/h4-10,14H,11-13H2,1-3H3
• InChIKey: AGEXNNVHENSWQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl](2-phenylpropyl)amine
• IUPAC传统名: methyl[2-(2-methylimidazol-1-yl)ethyl](2-phenylpropyl)amine
• 别名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-phenylpropan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.6875423
• LogD (pH = 7.4): 0.16787781
• Log P: 2.5982683
• 摩尔折射率: 80.2085 cm^3
• 极化性: 30.950344 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.16
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6