(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 412990
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: N(C(c1ncncc1)C)(Cc1cc2c(OCCO2)cc1)C
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H19N3O2/c1-12(14-5-6-17-11-18-14)19(2)10-13-3-4-15-16(9-13)21-8-7-20-15/h3-6,9,11-12H,7-8,10H2,1-2H3
• InChIKey: VYSYUBGRJIMAJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methyl(1-pyrimidin-4-ylethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.53497213
• LogD (pH = 7.4): 1.7761507
• Log P: 1.878974
• 摩尔折射率: 80.8067 cm^3
• 极化性: 31.324902 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.39
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4