3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(3-hydroxypropyl)propanamide

• ChemBase编号: 212505
• 分子式: C17H21NO5
• 平均质量: 319.35234
• 单一同位素质量: 319.14197278
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C17H21NO5/c1-10-12-4-6-14(20)11(2)16(12)23-17(22)13(10)5-7-15(21)18-8-3-9-19/h4,6,19-20H,3,5,7-9H2,1-2H3,(H,18,21)
• InChIKey: CQGPKYJRNSQCIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(3-hydroxypropyl)propanamide
• IUPAC传统名: 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-(3-hydroxypropyl)propanamide

登记号

• PubChem SID: 164268415
• PubChem CID: 6235828

理论计算性质

• Acid pKa: 8.221923
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0428282
• LogD (pH = 7.4): 0.9830744
• Log P: 1.0436475
• 摩尔折射率: 85.9538 cm^3
• 极化性: 32.823708 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