ethyl 2-amino-4-(2H-1,3-benzodioxol-5-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate

• ChemBase编号: 193115
• 分子式: C19H19NO6
• 平均质量: 357.35726
• 单一同位素质量: 357.12123733
• SMILES: C1(=C(OC2=C(C1c1cc3c(OCO3)cc1)C(=O)CCC2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(N)OC2=C(C1c1ccc3c(c1)OCO3)C(=O)CCC2
• InChI: InChI=1S/C19H19NO6/c1-2-23-19(22)17-15(10-6-7-12-14(8-10)25-9-24-12)16-11(21)4-3-5-13(16)26-18(17)20/h6-8,15H,2-5,9,20H2,1H3
• InChIKey: ABVOOYYLXWYFJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-4-(2H-1,3-benzodioxol-5-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
• IUPAC传统名: ethyl 2-amino-4-(2H-1,3-benzodioxol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

登记号

• PubChem SID: 164249025
• PubChem CID: 3117562

理论计算性质

• Acid pKa: 19.413372
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0052803
• LogD (pH = 7.4): 2.0066845
• Log P: 2.0067024
• 摩尔折射率: 102.3212 cm^3
• 极化性: 35.678852 Å^3
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds