{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)methylamine

• ChemBase编号: 367091
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(CCOC)C
• Canonical SMILES: COCCN(Cc1cn(nc1c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C17H23N3O3/c1-19(6-7-21-3)11-14-12-20(2)18-17(14)13-4-5-15-16(10-13)23-9-8-22-15/h4-5,10,12H,6-9,11H2,1-3H3
• InChIKey: AMIFCOUYOAHDOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)methylamine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}(2-methoxyethyl)methylamine
• 别名: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-methoxy-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0181187
• LogD (pH = 7.4): 0.73624873
• Log P: 1.8417354
• 摩尔折射率: 100.2692 cm^3
• 极化性: 35.57229 Å^3
• 极化表面积: 48.75 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: 5
• 质子供体: 0
• Log P: 0.44
• LOG S: -0.88
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 6