ethyl 4-{[(2,3-dihydro-1H-inden-5-yl)carbamoyl]amino}benzoate

• ChemBase编号: 58896
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: C(=O)(Nc1cc2c(cc1)CCC2)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H20N2O3/c1-2-24-18(22)14-7-9-16(10-8-14)20-19(23)21-17-11-6-13-4-3-5-15(13)12-17/h6-12H,2-5H2,1H3,(H2,20,21,23)
• InChIKey: OYMZUMNATVNKDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(2,3-dihydro-1H-inden-5-yl)carbamoyl]amino}benzoate
• IUPAC传统名: ethyl 4-{[(2,3-dihydro-1H-inden-5-yl)carbamoyl]amino}benzoate
• 别名: Ethyl 4-{[(2,3-dihydro-1H-inden-5-yl)carbamoyl]-amino}benzoate; ethyl 4-{[(2,3-dihydro-1H-inden-5-yl)carbamoyl]amino}benzoate

登记号

• MDL号: MFCD06105406
• PubChem SID: 162063659
• PubChem CID: 56773833

理论计算性质

• Acid pKa: 11.243029
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.4866247
• LogD (pH = 7.4): 4.4865665
• Log P: 4.4866257
• 摩尔折射率: 95.7079 cm^3
• 极化性: 34.9827 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 212 - 215 °C; 212-215°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: > 95%; 95+%