1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 787675
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: COc1nn(c(c1NC(=O)NCc1ccc2c(c1)CC(O2)(C)C)C)C
• InChI: InChI=1S/C18H24N4O3/c1-11-15(16(24-5)21-22(11)4)20-17(23)19-10-12-6-7-14-13(8-12)9-18(2,3)25-14/h6-8H,9-10H2,1-5H3,(H2,19,20,23)
• InChIKey: DGOMQYZHFYADES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.3996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4691236
• LogD (pH = 7.4): 2.4687235
• Log P: 2.4691365
• 摩尔折射率: 108.7666 cm^3
• 极化性: 36.045574 Å^3
• 极化表面积: 77.41 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: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.18
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 4