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

• ChemBase编号: 212412
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCC1OCCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCC1CCCO1
• InChI: InChI=1S/C20H21NO5/c1-11-10-25-17-8-18-15(6-14(11)17)12(2)16(20(23)26-18)7-19(22)21-9-13-4-3-5-24-13/h6,8,10,13H,3-5,7,9H2,1-2H3,(H,21,22)
• InChIKey: JQQSDPGSOUQKST-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268322
• PubChem CID: 4964875

理论计算性质

• Acid pKa: 14.667559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.110499
• LogD (pH = 7.4): 2.110499
• Log P: 2.110499
• 摩尔折射率: 95.31 cm^3
• 极化性: 37.746628 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 4
• 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