6-hydroxy-4-(morpholin-4-ylmethyl)-7-phenyl-2H-chromen-2-one

• ChemBase编号: 204120
• 分子式: C20H19NO4
• 平均质量: 337.36916
• 单一同位素质量: 337.13140809
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)c1ccccc1)CN1CCOCC1
• Canonical SMILES: O=c1cc(CN2CCOCC2)c2c(o1)cc(c(c2)O)c1ccccc1
• InChI: InChI=1S/C20H19NO4/c22-18-11-17-15(13-21-6-8-24-9-7-21)10-20(23)25-19(17)12-16(18)14-4-2-1-3-5-14/h1-5,10-12,22H,6-9,13H2
• InChIKey: FUQUYHIHEGPBJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-4-(morpholin-4-ylmethyl)-7-phenyl-2H-chromen-2-one
• IUPAC传统名: 6-hydroxy-4-(morpholin-4-ylmethyl)-7-phenylchromen-2-one

登记号

• PubChem SID: 164260030
• PubChem CID: 1767834

理论计算性质

• Acid pKa: 9.073679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.226103
• LogD (pH = 7.4): 2.6183195
• Log P: 2.6358893
• 摩尔折射率: 95.5237 cm^3
• 极化性: 37.95074 Å^3
• 极化表面积: 59.0 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