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

• ChemBase编号: 214648
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: C1(=C(OC(OC1=O)(C)C)O)C1c2[nH]c3c(c2CCN1)cccc3
• Canonical SMILES: OC1=C(C(=O)OC(O1)(C)C)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C17H18N2O4/c1-17(2)22-15(20)12(16(21)23-17)14-13-10(7-8-18-14)9-5-3-4-6-11(9)19-13/h3-6,14,18-20H,7-8H2,1-2H3
• InChIKey: YAGTTYHRTUXBEZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270558
• PubChem CID: 4967994

理论计算性质

• Acid pKa: 6.3565674
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1584603
• LogD (pH = 7.4): 1.8118345
• Log P: 1.8888342
• 摩尔折射率: 93.8928 cm^3
• 极化性: 33.924057 Å^3
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 1
• 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