1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

• ChemBase编号: 704915
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: C(=O)(Nc1cc2c(C(=O)CC2)cc1)NCC(c1cc(cc(c1)OC)OC)O
• Canonical SMILES: COc1cc(cc(c1)OC)C(CNC(=O)Nc1ccc2c(c1)CCC2=O)O
• InChI: InChI=1S/C20H22N2O5/c1-26-15-8-13(9-16(10-15)27-2)19(24)11-21-20(25)22-14-4-5-17-12(7-14)3-6-18(17)23/h4-5,7-10,19,24H,3,6,11H2,1-2H3,(H2,21,22,25)
• InChIKey: PALVNAMDDUHKRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea
• IUPAC传统名: 1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(1-oxo-2,3-dihydroinden-5-yl)urea
• 别名: N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.915026
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7431926
• LogD (pH = 7.4): 1.7431912
• Log P: 1.7431926
• 摩尔折射率: 101.6636 cm^3
• 极化性: 38.301456 Å^3
• 极化表面积: 96.89 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: 3
• Log P: 2.5
• LOG S: -4.04
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 6