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

• ChemBase编号: 213805
• 分子式: C24H21NO6
• 平均质量: 419.42664
• 单一同位素质量: 419.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H21NO6/c1-12-14(3)30-20-11-21-17(9-16(12)20)13(2)18(24(27)31-21)10-23(26)25-15-4-5-19-22(8-15)29-7-6-28-19/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,25,26)
• InChIKey: OLDHYHJSUHMOQD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269715
• PubChem CID: 4868962

理论计算性质

• Acid pKa: 10.943431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4221706
• LogD (pH = 7.4): 3.422048
• Log P: 3.422172
• 摩尔折射率: 114.7208 cm^3
• 极化性: 44.22895 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