N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 213917
• 分子式: C23H19NO6
• 平均质量: 405.40006
• 单一同位素质量: 405.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H19NO6/c1-12-11-29-19-10-20-16(8-15(12)19)13(2)17(23(26)30-20)9-22(25)24-14-3-4-18-21(7-14)28-6-5-27-18/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,24,25)
• InChIKey: UNKFVDNDEBSDOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164269827
• PubChem CID: 4869140

理论计算性质

• Acid pKa: 10.94344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2226093
• LogD (pH = 7.4): 3.2224867
• Log P: 3.2226107
• 摩尔折射率: 109.5711 cm^3
• 极化性: 42.467632 Å^3
• 极化表面积: 87.0 Å^2
• 可自由旋转的化学键: 3
• 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