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

• ChemBase编号: 826519
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(c(cc(CN(C(c2ncncc2)C)C)cc1OCC)Cl)OCC=C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OCC)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C19H24ClN3O2/c1-5-9-25-19-16(20)10-15(11-18(19)24-6-2)12-23(4)14(3)17-7-8-21-13-22-17/h5,7-8,10-11,13-14H,1,6,9,12H2,2-4H3
• InChIKey: AHOKAVXRQPVZBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-[4-(allyloxy)-3-chloro-5-ethoxybenzyl]-N-methyl-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6006918
• LogD (pH = 7.4): 3.6771681
• Log P: 3.7426014
• 摩尔折射率: 101.4918 cm^3
• 极化性: 39.225586 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.49
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 9