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

• ChemBase编号: 660743
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H24N4O3/c1-4-15-12(2)21-22(13(15)3)8-7-19-18(23)20-14-5-6-16-17(11-14)25-10-9-24-16/h5-6,11H,4,7-10H2,1-3H3,(H2,19,20,23)
• InChIKey: FNAFPYUQVRSIMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.722405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1301882
• LogD (pH = 7.4): 2.1326895
• Log P: 2.1327217
• 摩尔折射率: 107.8276 cm^3
• 极化性: 36.047264 Å^3
• 极化表面积: 77.41 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: 2
• Log P: 2.97
• LOG S: -4.25
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 5