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

• ChemBase编号: 387232
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(CC1OCCC1)CC
• Canonical SMILES: CCN(Cc1cn(nc1c1ccc2c(c1)OCCO2)C)CC1CCCO1
• InChI: InChI=1S/C20H27N3O3/c1-3-23(14-17-5-4-8-24-17)13-16-12-22(2)21-20(16)15-6-7-18-19(11-15)26-10-9-25-18/h6-7,11-12,17H,3-5,8-10,13-14H2,1-2H3
• InChIKey: RYZUOEHCLOFORS-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}(ethyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}(ethyl)(oxolan-2-ylmethyl)amine
• 别名: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-(tetrahydro-2-furanylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4136413
• LogD (pH = 7.4): 1.2669109
• Log P: 2.6641078
• 摩尔折射率: 112.229 cm^3
• 极化性: 40.370296 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: 1.84
• LOG S: -2.37
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 6