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

• ChemBase编号: 333637
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: N(C(c1cnccc1)C)(Cc1cc2c(OCCO2)cc1)C
• Canonical SMILES: CN(C(c1cccnc1)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H20N2O2/c1-13(15-4-3-7-18-11-15)19(2)12-14-5-6-16-17(10-14)21-9-8-20-16/h3-7,10-11,13H,8-9,12H2,1-2H3
• InChIKey: RJNKCOMKJXBUFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.605486
• Log P: 2.3511508
• 摩尔折射率: 82.4326 cm^3
• 极化性: 32.2198 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1636621

Provided by Chembridge

• Log P: 2.48
• LOG S: -1.08
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0