7-hydroxy-3,4-dimethyl-8-(morpholin-4-ylmethyl)-2H-chromen-2-one

• ChemBase编号: 227631
• 分子式: C16H19NO4
• 平均质量: 289.32636
• 单一同位素质量: 289.13140809
• SMILES: c12oc(=O)c(c(c2ccc(c1CN1CCOCC1)O)C)C
• Canonical SMILES: Oc1ccc2c(c1CN1CCOCC1)oc(=O)c(c2C)C
• InChI: InChI=1S/C16H19NO4/c1-10-11(2)16(19)21-15-12(10)3-4-14(18)13(15)9-17-5-7-20-8-6-17/h3-4,18H,5-9H2,1-2H3
• InChIKey: LILOSJXGZPRZRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3,4-dimethyl-8-(morpholin-4-ylmethyl)-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-3,4-dimethyl-8-(morpholin-4-ylmethyl)chromen-2-one

登记号

• PubChem SID: 164283541
• PubChem CID: 71754754

理论计算性质

• Acid pKa: 6.347274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66552925
• LogD (pH = 7.4): 1.2260232
• Log P: 1.3465447
• 摩尔折射率: 79.7858 cm^3
• 极化性: 30.68615 Å^3
• 极化表面积: 59.0 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