(2,1,3-benzoxadiazol-4-ylmethyl)(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methylamine

• ChemBase编号: 435258
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c12c(CN(CC3Oc4c(OC3)cccc4)C)cccc1non2
• Canonical SMILES: CN(Cc1cccc2c1non2)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H17N3O3/c1-20(9-12-5-4-6-14-17(12)19-23-18-14)10-13-11-21-15-7-2-3-8-16(15)22-13/h2-8,13H,9-11H2,1H3
• InChIKey: DNLVHEHCCGCITC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-4-ylmethyl)(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methylamine
• IUPAC传统名: (2,1,3-benzoxadiazol-4-ylmethyl)(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methylamine
• 别名: (2,1,3-benzoxadiazol-4-ylmethyl)(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.0044790986
• LogD (pH = 7.4): 1.769643
• Log P: 2.6392858
• 摩尔折射率: 85.3941 cm^3
• 极化性: 33.920128 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.08
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4