[(2,3-dichlorophenyl)methyl](methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 477490
• 分子式: C14H17Cl2N3
• 平均质量: 298.21088
• 单一同位素质量: 297.07995292
• SMILES: n1(c(ncc1)C)CCN(Cc1c(c(Cl)ccc1)Cl)C
• Canonical SMILES: CN(Cc1cccc(c1Cl)Cl)CCn1ccnc1C
• InChI: InChI=1S/C14H17Cl2N3/c1-11-17-6-7-19(11)9-8-18(2)10-12-4-3-5-13(15)14(12)16/h3-7H,8-10H2,1-2H3
• InChIKey: XXOYINHFOSUGCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-dichlorophenyl)methyl](methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: [(2,3-dichlorophenyl)methyl](methyl)[2-(2-methylimidazol-1-yl)ethyl]amine
• 别名: (2,3-dichlorobenzyl)methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6442951
• LogD (pH = 7.4): 2.6932943
• Log P: 3.1527236
• 摩尔折射率: 80.5915 cm^3
• 极化性: 31.0794 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.01
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5