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

• ChemBase编号: 771318
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(cn(nc1)CC)CN(Cc1cc2c(OCCO2)cc1)CC(C)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1ccc2c(c1)OCCO2)CC(C)C
• InChI: InChI=1S/C19H27N3O2/c1-4-22-14-17(10-20-22)13-21(11-15(2)3)12-16-5-6-18-19(9-16)24-8-7-23-18/h5-6,9-10,14-15H,4,7-8,11-13H2,1-3H3
• InChIKey: WHULETMKZJTQFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)[(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)[(1-ethylpyrazol-4-yl)methyl](2-methylpropyl)amine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)[(1-ethyl-1H-pyrazol-4-yl)methyl]isobutylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32871252
• LogD (pH = 7.4): 2.0844374
• Log P: 3.1812193
• 摩尔折射率: 107.5669 cm^3
• 极化性: 37.20897 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 3.77
• LOG S: -3.81
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7