2-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 689824
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNCC1Oc2c(OC1)cccc2
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNCC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C18H24N4O3/c1-4-22-13(3)18(12(2)21-22)20-17(23)10-19-9-14-11-24-15-7-5-6-8-16(15)25-14/h5-8,14,19H,4,9-11H2,1-3H3,(H,20,23)
• InChIKey: WYFIKNAIMYSLBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.432544
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0017288
• LogD (pH = 7.4): 0.6991817
• Log P: 1.2096267
• 摩尔折射率: 107.1651 cm^3
• 极化性: 36.431305 Å^3

Provided by Chembridge

• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.46