{[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}[1-(1H-pyrazol-1-yl)propan-2-yl]amine

• ChemBase编号: 572198
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: c1(c(cc(cc1OC)CNC(Cn1nccc1)C)Cl)OCC=C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OC)CNC(Cn1cccn1)C
• InChI: InChI=1S/C17H22ClN3O2/c1-4-8-23-17-15(18)9-14(10-16(17)22-3)11-19-13(2)12-21-7-5-6-20-21/h4-7,9-10,13,19H,1,8,11-12H2,2-3H3
• InChIKey: ZTVQHLVKXVYXBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}[1-(1H-pyrazol-1-yl)propan-2-yl]amine
• IUPAC传统名: {[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}[1-(pyrazol-1-yl)propan-2-yl]amine
• 别名: N-[4-(allyloxy)-3-chloro-5-methoxybenzyl]-1-(1H-pyrazol-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24795048
• LogD (pH = 7.4): 1.8256867
• Log P: 3.1977026
• 摩尔折射率: 103.6111 cm^3
• 极化性: 35.908394 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.33
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 9