(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[(2-ethylpyrimidin-4-yl)methyl]methylamine

• ChemBase编号: 701030
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: O1c2c(OCC1CN(Cc1nc(ncc1)CC)C)cccc2
• Canonical SMILES: CCc1nccc(n1)CN(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C17H21N3O2/c1-3-17-18-9-8-13(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: BVMSPPGBRHUAMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[(2-ethylpyrimidin-4-yl)methyl]methylamine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[(2-ethylpyrimidin-4-yl)methyl]methylamine
• 别名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[(2-ethylpyrimidin-4-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5452727
• LogD (pH = 7.4): 2.5331855
• Log P: 2.584528
• 摩尔折射率: 84.7107 cm^3
• 极化性: 33.094524 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -1.96
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5