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

• ChemBase编号: 198029
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCC1CCCO1
• InChI: InChI=1S/C22H25NO5/c1-12-14(3)27-19-10-20-18(9-17(12)19)13(2)16(22(25)28-20)6-7-21(24)23-11-15-5-4-8-26-15/h9-10,15H,4-8,11H2,1-3H3,(H,23,24)
• InChIKey: PAUKSRVEPWJXFV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253939
• PubChem CID: 4266885

理论计算性质

• Acid pKa: 15.04656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.754628
• LogD (pH = 7.4): 2.754629
• Log P: 2.754629
• 摩尔折射率: 105.0607 cm^3
• 极化性: 41.34761 Å^3
• 极化表面积: 77.77 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