N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 471805
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1n(c(c(c1C)CCNC(=O)c1cc2c(OCCO2)cc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H23N3O3/c1-4-21-13(3)15(12(2)20-21)7-8-19-18(22)14-5-6-16-17(11-14)24-10-9-23-16/h5-6,11H,4,7-10H2,1-3H3,(H,19,22)
• InChIKey: FXWIOBIZGIFSDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.696217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6870927
• LogD (pH = 7.4): 1.689399
• Log P: 1.6894286
• 摩尔折射率: 103.7513 cm^3
• 极化性: 34.69505 Å^3
• 极化表面积: 65.38 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: 1.91
• LOG S: -3.23
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5