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

• ChemBase编号: 827940
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(nn(c1)CC=C)C)CNCCC1Oc2c(OC1)cccc2
• Canonical SMILES: C=CCn1nc(c(c1)CNCCC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C18H23N3O2/c1-3-10-21-12-15(14(2)20-21)11-19-9-8-16-13-22-17-6-4-5-7-18(17)23-16/h3-7,12,16,19H,1,8-11,13H2,2H3
• InChIKey: LZCNCIJIEUQYJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8020959
• LogD (pH = 7.4): 0.63559675
• Log P: 2.256655
• 摩尔折射率: 101.5456 cm^3
• 极化性: 35.130188 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.92
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 7