9-hydroxy-8-(morpholin-4-ylmethyl)-1H,2H,3H,4H,5H-chromeno[3,4-b]pyridin-5-one

• ChemBase编号: 198671
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c12c(c3c(oc1=O)cc(c(c3)O)CN1CCOCC1)CCCN2
• Canonical SMILES: Oc1cc2c(cc1CN1CCOCC1)oc(=O)c1c2CCCN1
• InChI: InChI=1S/C17H20N2O4/c20-14-9-13-12-2-1-3-18-16(12)17(21)23-15(13)8-11(14)10-19-4-6-22-7-5-19/h8-9,18,20H,1-7,10H2
• InChIKey: PFNNZLRUKNKKJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-8-(morpholin-4-ylmethyl)-1H,2H,3H,4H,5H-chromeno[3,4-b]pyridin-5-one
• IUPAC传统名: 9-hydroxy-8-(morpholin-4-ylmethyl)-1H,2H,3H,4H-chromeno[3,4-b]pyridin-5-one

登记号

• PubChem SID: 164254581
• PubChem CID: 907813

理论计算性质

• Acid pKa: 8.541812
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30045873
• LogD (pH = 7.4): 0.88397783
• Log P: 0.8734684
• 摩尔折射率: 86.6976 cm^3
• 极化性: 32.94639 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 2
• 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