(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine

• ChemBase编号: 435650
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1cc2c(OCCO2)cc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)OCCO2)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H23N3O2/c1-12-15(13(2)19-18-12)6-7-20(3)11-14-4-5-16-17(10-14)22-9-8-21-16/h4-5,10H,6-9,11H2,1-3H3,(H,18,19)
• InChIKey: RQBDDYWIWHZTRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine

理论计算性质

JChem

• Acid pKa: 16.27858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0710806
• LogD (pH = 7.4): 0.56817585
• Log P: 2.076025
• 摩尔折射率: 88.3543 cm^3
• 极化性: 33.37123 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.76
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5