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

• ChemBase编号: 211949
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCC1OCCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCC1CCCO1
• InChI: InChI=1S/C21H23NO5/c1-11-13(3)26-18-9-19-16(7-15(11)18)12(2)17(21(24)27-19)8-20(23)22-10-14-5-4-6-25-14/h7,9,14H,4-6,8,10H2,1-3H3,(H,22,23)
• InChIKey: NKDBPLFNUJDCEX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267859
• PubChem CID: 4839490

理论计算性质

• 极化性: 39.50814 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
• Acid pKa: 14.644264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3100603
• LogD (pH = 7.4): 2.3100603
• Log P: 2.3100603
• 摩尔折射率: 100.4597 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds