6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2,2-dimethyl-2,4-dihydro-1,3-dioxin-4-one

• ChemBase编号: 213927
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: C1(=C(OC(OC1=O)(C)C)O)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)C1=C(O)OC(OC1=O)(C)C
• InChI: InChI=1S/C18H20N2O5/c1-18(2)24-16(21)13(17(22)25-18)15-14-10(6-7-19-15)11-8-9(23-3)4-5-12(11)20-14/h4-5,8,15,19-21H,6-7H2,1-3H3
• InChIKey: PVTJMKWJJWSFBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2,2-dimethyl-2,4-dihydro-1,3-dioxin-4-one
• IUPAC传统名: 6-hydroxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2,2-dimethyl-1,3-dioxin-4-one

登记号

• PubChem SID: 164269837
• PubChem CID: 4869152

理论计算性质

• 质子供体: 3
• LogD (pH = 5.5): 0.9591719
• LogD (pH = 7.4): 1.4445187
• Log P: 1.5538588
• 摩尔折射率: 100.356 cm^3
• 极化性: 36.449036 Å^3
• 极化表面积: 92.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 6.195326
• 质子受体: 5

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds