N-(3-hydroxypropyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamide

• ChemBase编号: 212986
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)NCCCO)C)cc2)c1ccccc1
• Canonical SMILES: OCCCNC(=O)C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C21H21NO5/c1-14(21(25)22-10-5-11-23)26-16-8-9-17-18(15-6-3-2-4-7-15)13-20(24)27-19(17)12-16/h2-4,6-9,12-14,23H,5,10-11H2,1H3,(H,22,25)
• InChIKey: RVAHKSHGNUPUIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamide
• IUPAC传统名: N-(3-hydroxypropyl)-2-[(2-oxo-4-phenylchromen-7-yl)oxy]propanamide

登记号

• PubChem SID: 164268896
• PubChem CID: 4966354

理论计算性质

• Acid pKa: 14.490951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8922256
• LogD (pH = 7.4): 1.8922256
• Log P: 1.8922256
• 摩尔折射率: 110.0196 cm^3
• 极化性: 38.843388 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7
• 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