N-(3-hydroxypropyl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 211812
• 分子式: C19H21NO5
• 平均质量: 343.37374
• 单一同位素质量: 343.14197278
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCO)C)cc1c(c2C)occ1C
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C19H21NO5/c1-10-9-24-17-12(3)18-14(7-13(10)17)11(2)15(19(23)25-18)8-16(22)20-5-4-6-21/h7,9,21H,4-6,8H2,1-3H3,(H,20,22)
• InChIKey: GIPKHAQOZPTZKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(3-hydroxypropyl)-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164267722
• PubChem CID: 4839172

理论计算性质

• Acid pKa: 14.710366
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5751889
• LogD (pH = 7.4): 1.575189
• Log P: 1.575189
• 摩尔折射率: 93.2542 cm^3
• 极化性: 36.48569 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