(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]methylamine

• ChemBase编号: 733505
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(ncnn1CC)CN(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CCn1ncnc1CN(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C15H20N4O2/c1-3-19-15(16-11-17-19)9-18(2)8-12-10-20-13-6-4-5-7-14(13)21-12/h4-7,11-12H,3,8-10H2,1-2H3
• InChIKey: LSDQJIMTVVPNMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]methylamine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[(2-ethyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9082304
• LogD (pH = 7.4): 1.4467521
• Log P: 1.4605778
• 摩尔折射率: 91.4704 cm^3
• 极化性: 30.815258 Å^3
• 极化表面积: 52.41 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: 1.6
• LOG S: -1.66
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5