[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 428564
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(ncc(CN(C(c2cc3c(OCCO3)cc2)C)C)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN(C(c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C17H21N3O2S/c1-12(14-4-5-15-16(8-14)22-7-6-21-15)20(2)11-13-9-18-17(23-3)19-10-13/h4-5,8-10,12H,6-7,11H2,1-3H3
• InChIKey: CTCHXUFWNNEHHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-{[2-(methylthio)pyrimidin-5-yl]methyl}ethanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.87
• 极化表面积: 47.48 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8601853
• LogD (pH = 7.4): 2.536487
• Log P: 2.952316
• 摩尔折射率: 93.9587 cm^3
• 极化性: 36.242245 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5