{[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}(1H-imidazol-2-ylmethyl)amine

• ChemBase编号: 534691
• 分子式: C16H22ClN3O2
• 平均质量: 323.81778
• 单一同位素质量: 323.14005464
• SMILES: c1(cc(c(cc1OCC)CNCc1ncc[nH]1)Cl)OC(C)C
• Canonical SMILES: CCOc1cc(CNCc2ncc[nH]2)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C16H22ClN3O2/c1-4-21-14-7-12(9-18-10-16-19-5-6-20-16)13(17)8-15(14)22-11(2)3/h5-8,11,18H,4,9-10H2,1-3H3,(H,19,20)
• InChIKey: YFHZFLYVCWLWOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}(1H-imidazol-2-ylmethyl)amine
• IUPAC传统名: [(2-chloro-5-ethoxy-4-isopropoxyphenyl)methyl](1H-imidazol-2-ylmethyl)amine
• 别名: (2-chloro-5-ethoxy-4-isopropoxybenzyl)(1H-imidazol-2-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 12.623376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5583234
• LogD (pH = 7.4): 2.5550833
• Log P: 2.6296573
• 摩尔折射率: 87.8476 cm^3
• 极化性: 34.374332 Å^3
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -2.52
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 8