{[4-(butan-2-yloxy)-3-chlorophenyl]methyl}[2-(1H-imidazol-4-yl)ethyl]amine

• ChemBase编号: 414022
• 分子式: C16H22ClN3O
• 平均质量: 307.81838
• 单一同位素质量: 307.14514002
• SMILES: n1c(c[nH]c1)CCNCc1cc(c(OC(CC)C)cc1)Cl
• Canonical SMILES: CCC(Oc1ccc(cc1Cl)CNCCc1c[nH]cn1)C
• InChI: InChI=1S/C16H22ClN3O/c1-3-12(2)21-16-5-4-13(8-15(16)17)9-18-7-6-14-10-19-11-20-14/h4-5,8,10-12,18H,3,6-7,9H2,1-2H3,(H,19,20)
• InChIKey: RFSPFIHPAZJXHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(butan-2-yloxy)-3-chlorophenyl]methyl}[2-(1H-imidazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-chloro-4-(sec-butoxy)phenyl]methyl}[2-(1H-imidazol-4-yl)ethyl]amine
• 别名: (4-sec-butoxy-3-chlorobenzyl)[2-(1H-imidazol-4-yl)ethyl]amine

理论计算性质

JChem

• Acid pKa: 14.453795
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5363614
• LogD (pH = 7.4): 1.2103286
• Log P: 3.1983612
• 摩尔折射率: 86.01 cm^3
• 极化性: 33.63181 Å^3
• 极化表面积: 49.94 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: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -3.1
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 8