[(3-chlorophenyl)methyl](methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

• ChemBase编号: 613461
• 分子式: C15H20ClN3
• 平均质量: 277.7924
• 单一同位素质量: 277.13457534
• SMILES: n1(c(ncc1)CCCN(Cc1cc(Cl)ccc1)C)C
• Canonical SMILES: CN(Cc1cccc(c1)Cl)CCCc1nccn1C
• InChI: InChI=1S/C15H20ClN3/c1-18(12-13-5-3-6-14(16)11-13)9-4-7-15-17-8-10-19(15)2/h3,5-6,8,10-11H,4,7,9,12H2,1-2H3
• InChIKey: KLICZZDTSLIKOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chlorophenyl)methyl](methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC传统名: [(3-chlorophenyl)methyl](methyl)[3-(1-methylimidazol-2-yl)propyl]amine
• 别名: (3-chlorobenzyl)methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.1759807
• LogD (pH = 7.4): 1.004299
• Log P: 2.9472067
• 摩尔折射率: 80.651 cm^3
• 极化性: 31.012182 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: 2.75
• LOG S: -2.57
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6