4-{[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl}-6-hydroxy-7-phenyl-2H-chromen-2-one

• ChemBase编号: 204610
• 分子式: C24H19NO5
• 平均质量: 401.41136
• 单一同位素质量: 401.12632271
• SMILES: c12c(c(cc(=O)o1)CNc1cc3c(OCCO3)cc1)cc(c(c2)c1ccccc1)O
• Canonical SMILES: O=c1cc(CNc2ccc3c(c2)OCCO3)c2c(o1)cc(c(c2)O)c1ccccc1
• InChI: InChI=1S/C24H19NO5/c26-20-12-19-16(14-25-17-6-7-21-23(11-17)29-9-8-28-21)10-24(27)30-22(19)13-18(20)15-4-2-1-3-5-15/h1-7,10-13,25-26H,8-9,14H2
• InChIKey: CBOBQOUSKYFFES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl}-6-hydroxy-7-phenyl-2H-chromen-2-one
• IUPAC传统名: 4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-6-hydroxy-7-phenylchromen-2-one

登记号

• PubChem SID: 164260520
• PubChem CID: 1769180

理论计算性质

• Acid pKa: 9.07335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5560782
• LogD (pH = 7.4): 3.613407
• Log P: 3.6233766
• 摩尔折射率: 113.6703 cm^3
• 极化性: 44.13041 Å^3
• 极化表面积: 77.02 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