3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3-hydroxypropyl)propanamide

• ChemBase编号: 212390
• 分子式: C16H19NO5
• 平均质量: 305.32576
• 单一同位素质量: 305.12632271
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C16H19NO5/c1-10-12-4-3-11(19)9-14(12)22-16(21)13(10)5-6-15(20)17-7-2-8-18/h3-4,9,18-19H,2,5-8H2,1H3,(H,17,20)
• InChIKey: VKGXCHBJNBZJHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3-hydroxypropyl)propanamide
• IUPAC传统名: 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(3-hydroxypropyl)propanamide

登记号

• PubChem SID: 164268300
• PubChem CID: 6235785

理论计算性质

• Acid pKa: 7.775967
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5279452
• LogD (pH = 7.4): 0.37885776
• Log P: 0.5302261
• 摩尔折射率: 80.9126 cm^3
• 极化性: 31.063175 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6
• 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