N-(3-hydroxypropyl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 213873
• 分子式: C19H21NO5
• 平均质量: 343.37374
• 单一同位素质量: 343.14197278
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)NCCCO)C)C)C
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C19H21NO5/c1-10-7-14-17(18-16(10)11(2)9-24-18)12(3)13(19(23)25-14)8-15(22)20-5-4-6-21/h7,9,21H,4-6,8H2,1-3H3,(H,20,22)
• InChIKey: CBGKTJXFJFVCTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-(3-hydroxypropyl)-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164269783
• PubChem CID: 4869058

理论计算性质

• Acid pKa: 14.64531
• 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: 36.486263 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