8-amino-6-methyl-2H,3H,6H,7H,8H-[1,4]dioxino[2,3-f]indol-7-one

• ChemBase编号: 120051
• 分子式: C11H12N2O3
• 平均质量: 220.22458
• 单一同位素质量: 220.08479225
• SMILES: c12N(C(=O)C(c1cc1c(c2)OCCO1)N)C
• Canonical SMILES: O=C1C(N)c2c(N1C)cc1c(c2)OCCO1
• InChI: InChI=1S/C11H12N2O3/c1-13-7-5-9-8(15-2-3-16-9)4-6(7)10(12)11(13)14/h4-5,10H,2-3,12H2,1H3
• InChIKey: BCZXIDNRJJHFJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-amino-6-methyl-2H,3H,6H,7H,8H-[1,4]dioxino[2,3-f]indol-7-one
• IUPAC传统名: 8-amino-6-methyl-2H,3H,8H-[1,4]dioxino[2,3-f]indol-7-one
• 别名: 8-amino-6-methyl-6,8-dihydro-2H-[1,4]dioxino[2,3-f]indol-7(3H)-one

登记号

• PubChem SID: 162214404
• PubChem CID: 49651894

理论计算性质

• Acid pKa: 14.195376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.270826
• LogD (pH = 7.4): -0.6863622
• Log P: -0.37279147
• 摩尔折射率: 56.6539 cm^3
• 极化性: 22.17958 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 0
• 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