{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 436765
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(C(c1nocc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1cn(nc1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H22N4O3/c1-13(16-6-7-26-21-16)22(2)11-15-12-23(3)20-19(15)14-4-5-17-18(10-14)25-9-8-24-17/h4-7,10,12-13H,8-9,11H2,1-3H3
• InChIKey: DGQBWACPWYEYNZ-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}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-1-(3-isoxazolyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1184368
• LogD (pH = 7.4): 2.4823935
• Log P: 2.6279655
• 摩尔折射率: 109.252 cm^3
• 极化性: 38.611244 Å^3
• 极化表面积: 65.55 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: 7
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.32
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 5