ethyl 2-amino-4-(4-butoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate

• ChemBase编号: 74625
• 分子式: C24H31NO5
• 平均质量: 413.50664
• 单一同位素质量: 413.2202231
• SMILES: O1C(=C(C(C2=C1CC(CC2=O)(C)C)c1ccc(cc1)OCCCC)C(=O)OCC)N
• Canonical SMILES: CCCCOc1ccc(cc1)C1C(=C(N)OC2=C1C(=O)CC(C2)(C)C)C(=O)OCC
• InChI: InChI=1S/C24H31NO5/c1-5-7-12-29-16-10-8-15(9-11-16)19-20-17(26)13-24(3,4)14-18(20)30-22(25)21(19)23(27)28-6-2/h8-11,19H,5-7,12-14,25H2,1-4H3
• InChIKey: JKLAALGJUHHNEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-4-(4-butoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
• IUPAC传统名: ethyl 2-amino-4-(4-butoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
• 别名: Ethyl 2-amino-4-(4-butoxyphenyl)-7,7-dimethyl-5-oxo-4,6,7,8-tetrahydro2H-chromene-3-carboxylate

登记号

• MDL号: MFCD00245344
• PubChem SID: 162039544
• PubChem CID: 2737748

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.135343
• LogD (pH = 7.4): 4.136745
• Log P: 4.136763
• 摩尔折射率: 125.9148 cm^3
• 极化性: 44.879406 Å^3
• 极化表面积: 87.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true