[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl][(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]methylamine

• ChemBase编号: 412016
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(ncnn1CC)CN(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: CCn1ncnc1CN(C(c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C16H22N4O2/c1-4-20-16(17-11-18-20)10-19(3)12(2)13-5-6-14-15(9-13)22-8-7-21-14/h5-6,9,11-12H,4,7-8,10H2,1-3H3
• InChIKey: ROEPGQCNAALQIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl][(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]methylamine
• IUPAC传统名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl][(2-ethyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.90180165
• LogD (pH = 7.4): 1.7090082
• Log P: 1.740138
• 摩尔折射率: 96.7426 cm^3
• 极化性: 32.648914 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: 2.01
• LOG S: -2.11
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5