1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase编号: 787293
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: C(=O)(Nc1cc2C(=O)OCc2cc1)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(C(=O)Nc2ccc3c(c2)C(=O)OC3)C)ccc1OC
• InChI: InChI=1S/C20H22N2O5/c1-22(9-8-13-4-7-17(25-2)18(10-13)26-3)20(24)21-15-6-5-14-12-27-19(23)16(14)11-15/h4-7,10-11H,8-9,12H2,1-3H3,(H,21,24)
• InChIKey: FRZLTTVGNFGHBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC传统名: 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(3-oxo-1H-2-benzofuran-5-yl)urea
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-N'-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.002228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5772588
• LogD (pH = 7.4): 2.5772579
• Log P: 2.5772588
• 摩尔折射率: 102.265 cm^3
• 极化性: 38.366707 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.63
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6