(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl})methylamine

• ChemBase编号: 613330
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: O1c2c(OCC1CN(Cc1cnc(nc1)SCC)C)cccc2
• Canonical SMILES: CCSc1ncc(cn1)CN(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C17H21N3O2S/c1-3-23-17-18-8-13(9-19-17)10-20(2)11-14-12-21-15-6-4-5-7-16(15)22-14/h4-9,14H,3,10-12H2,1-2H3
• InChIKey: GJJNYQZNZKHAFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl})methylamine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl})methylamine
• 别名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl){[2-(ethylthio)pyrimidin-5-yl]methyl}methylamine

理论计算性质

JChem

• 摩尔折射率: 93.4843 cm^3
• 极化性: 36.24784 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2004285
• LogD (pH = 7.4): 2.7038157
• Log P: 2.9257858

Provided by Chembridge

• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.1