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

• ChemBase编号: 192210
• 分子式: C18H17NO6
• 平均质量: 343.33068
• 单一同位素质量: 343.10558727
• SMILES: C1(=C(OC2=C(C1c1cc3c(OCO3)cc1)C(=O)CCC2)N)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(N)OC2=C(C1c1ccc3c(c1)OCO3)C(=O)CCC2
• InChI: InChI=1S/C18H17NO6/c1-22-18(21)16-14(9-5-6-11-13(7-9)24-8-23-11)15-10(20)3-2-4-12(15)25-17(16)19/h5-7,14H,2-4,8,19H2,1H3
• InChIKey: LKJPAWYTDDAKLF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248120
• PubChem CID: 4520207

理论计算性质

• Acid pKa: 19.413372
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.648469
• LogD (pH = 7.4): 1.6498766
• Log P: 1.6498946
• 摩尔折射率: 97.5726 cm^3
• 极化性: 33.848625 Å^3
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 3
• 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