N-(3-hydroxypropyl)-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 211557
• 分子式: C19H21NO5
• 平均质量: 343.37374
• 单一同位素质量: 343.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCCCO
• Canonical SMILES: Cc1c(CC(=O)NCCCO)c(=O)oc2c1cc1c(C)c(oc1c2)C
• InChI: InChI=1S/C19H21NO5/c1-10-12(3)24-16-9-17-14(7-13(10)16)11(2)15(19(23)25-17)8-18(22)20-5-4-6-21/h7,9,21H,4-6,8H2,1-3H3,(H,20,22)
• InChIKey: SFVRBSZJHXLUCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(3-hydroxypropyl)-2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164267467
• PubChem CID: 4838593

理论计算性质

• Acid pKa: 14.657763
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2613288
• LogD (pH = 7.4): 1.2613289
• Log P: 1.2613289
• 摩尔折射率: 93.3627 cm^3
• 极化性: 36.483074 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5
• 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