[(3-chloro-4-methoxyphenyl)methyl][(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine

• ChemBase编号: 712931
• 分子式: C16H22ClN3O
• 平均质量: 307.81838
• 单一同位素质量: 307.14514002
• SMILES: c1(n(ccn1)C)CN(Cc1cc(c(cc1)OC)Cl)C(C)C
• Canonical SMILES: COc1ccc(cc1Cl)CN(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C16H22ClN3O/c1-12(2)20(11-16-18-7-8-19(16)3)10-13-5-6-15(21-4)14(17)9-13/h5-9,12H,10-11H2,1-4H3
• InChIKey: SRSOANMMZXMHND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-4-methoxyphenyl)methyl][(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine
• IUPAC传统名: [(3-chloro-4-methoxyphenyl)methyl](isopropyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: (3-chloro-4-methoxybenzyl)isopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5669034
• LogD (pH = 7.4): 2.8710227
• Log P: 3.0372446
• 摩尔折射率: 86.8272 cm^3
• 极化性: 33.62574 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: 2.97
• LOG S: -2.97
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6