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

• ChemBase编号: 725099
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c([nH]nc1C)C)C(N(Cc1cc2c(OCC2)cc1)C)C
• Canonical SMILES: CN(C(c1c(C)n[nH]c1C)C)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C17H23N3O/c1-11-17(12(2)19-18-11)13(3)20(4)10-14-5-6-16-15(9-14)7-8-21-16/h5-6,9,13H,7-8,10H2,1-4H3,(H,18,19)
• InChIKey: IWQONYVPAWINEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.016449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.108703084
• LogD (pH = 7.4): 1.6650838
• Log P: 2.5730236
• 摩尔折射率: 86.8335 cm^3
• 极化性: 32.69586 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.53
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4