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

• ChemBase编号: 398765
• 分子式: C19H23ClN2O2
• 平均质量: 346.85112
• 单一同位素质量: 346.14480567
• SMILES: c1(c(cc(CN(C(c2cnccc2)C)C)cc1OC)Cl)OCC=C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OC)CN(C(c1cccnc1)C)C
• InChI: InChI=1S/C19H23ClN2O2/c1-5-9-24-19-17(20)10-15(11-18(19)23-4)13-22(3)14(2)16-7-6-8-21-12-16/h5-8,10-12,14H,1,9,13H2,2-4H3
• InChIKey: YZEPOMHMGJWRNJ-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}(methyl)[1-(pyridin-3-yl)ethyl]amine
• IUPAC传统名: {[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}(methyl)[1-(pyridin-3-yl)ethyl]amine
• 别名: N-[4-(allyloxy)-3-chloro-5-methoxybenzyl]-N-methyl-1-pyridin-3-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5441334
• LogD (pH = 7.4): 3.2833982
• Log P: 3.8579702
• 摩尔折射率: 98.3691 cm^3
• 极化性: 38.272987 Å^3
• 极化表面积: 34.59 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: 0
• Log P: 3.54
• LOG S: -2.45
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8