1-[2-({[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 739084
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNCc1cc(c(c(c1)OC)OCC=C)Cl
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OC)CNCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H24ClN3O3/c1-5-8-26-18-16(20)10-15(11-17(18)25-4)12-21-6-7-23-14(3)9-13(2)22-19(23)24/h5,9-11,21H,1,6-8,12H2,2-4H3
• InChIKey: UNOOMXYKWGXDQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-[2-({[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)ethyl]-4,6-dimethylpyrimidin-2-one
• 别名: 1-(2-{[4-(allyloxy)-3-chloro-5-methoxybenzyl]amino}ethyl)-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46194944
• LogD (pH = 7.4): 1.1719191
• Log P: 2.4154391
• 摩尔折射率: 104.502 cm^3
• 极化性: 39.769997 Å^3
• 极化表面积: 63.16 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: 1
• Log P: 2.73
• LOG S: -4.29
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 9