2-methoxyethyl 2-amino-7,7-dimethyl-5-oxo-4-(pyridin-3-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate

• ChemBase编号: 183941
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: C1(=C(OC2=C(C1c1cnccc1)C(=O)CC(C2)(C)C)N)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)C1=C(N)OC2=C(C1c1cccnc1)C(=O)CC(C2)(C)C
• InChI: InChI=1S/C20H24N2O5/c1-20(2)9-13(23)16-14(10-20)27-18(21)17(19(24)26-8-7-25-3)15(16)12-5-4-6-22-11-12/h4-6,11,15H,7-10,21H2,1-3H3
• InChIKey: NUYXXLBQLZMIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 2-amino-7,7-dimethyl-5-oxo-4-(pyridin-3-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
• IUPAC传统名: 2-methoxyethyl 2-amino-7,7-dimethyl-5-oxo-4-(pyridin-3-yl)-6,8-dihydro-4H-chromene-3-carboxylate

登记号

• PubChem SID: 164239851
• PubChem CID: 655935

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2721262
• LogD (pH = 7.4): 1.3480011
• Log P: 1.3490794
• 摩尔折射率: 109.716 cm^3
• 极化性: 38.50334 Å^3
• 极化表面积: 100.74 Å^2
• 可自由旋转的化学键: 6
• 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