4-hydroxy-3-(morpholin-4-ylmethyl)-8-oxa-11-azatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-10-one

• ChemBase编号: 198008
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c12c(c3c(CN4CCOCC4)c(ccc3o1)O)CCCNC2=O
• Canonical SMILES: Oc1ccc2c(c1CN1CCOCC1)c1CCCNC(=O)c1o2
• InChI: InChI=1S/C17H20N2O4/c20-13-3-4-14-15(12(13)10-19-6-8-22-9-7-19)11-2-1-5-18-17(21)16(11)23-14/h3-4,20H,1-2,5-10H2,(H,18,21)
• InChIKey: QAGPHOIMSJLDSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3-(morpholin-4-ylmethyl)-8-oxa-11-azatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2,4,6-tetraen-10-one
• IUPAC传统名: 4-hydroxy-3-(morpholin-4-ylmethyl)-8-oxa-11-azatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2,4,6-tetraen-10-one

登记号

• PubChem SID: 164253918
• PubChem CID: 907646

理论计算性质

• Acid pKa: 8.253541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.64434016
• LogD (pH = 7.4): 0.7263047
• Log P: 0.7102696
• 摩尔折射率: 86.2604 cm^3
• 极化性: 33.64469 Å^3
• 极化表面积: 74.94 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