1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

• ChemBase编号: 445822
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1C(=O)Cc2c1ccc(NC(=O)NCc1cc3c(OC(C3)(C)C)cc1)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(=O)N2)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C20H21N3O3/c1-20(2)10-14-7-12(3-6-17(14)26-20)11-21-19(25)22-15-4-5-16-13(8-15)9-18(24)23-16/h3-8H,9-11H2,1-2H3,(H,23,24)(H2,21,22,25)
• InChIKey: YPHSBHCCFQKADY-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-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea
• IUPAC传统名: 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(2-oxo-1,3-dihydroindol-5-yl)urea
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-N'-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.011413
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5037332
• LogD (pH = 7.4): 2.5037322
• Log P: 2.5037332
• 摩尔折射率: 101.4637 cm^3
• 极化性: 37.320816 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.37
• LOG S: -3.79
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3