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

• ChemBase编号: 702829
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: c12c(OCCO2)ccc(c1)CN(CCCC1OCCC1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)OCCO2)CCCC1CCCO1
• InChI: InChI=1S/C17H25NO3/c1-18(8-2-4-15-5-3-9-19-15)13-14-6-7-16-17(12-14)21-11-10-20-16/h6-7,12,15H,2-5,8-11,13H2,1H3
• InChIKey: TZOPVDZVVLLTCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.83716434
• LogD (pH = 7.4): 0.6910926
• Log P: 2.4236865
• 摩尔折射率: 83.3228 cm^3
• 极化性: 32.69418 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.69
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6