9-methoxy-10,11-dihydro-5-azatetraphene-12-carboxylic acid

• ChemBase编号: 119924
• 分子式: C19H15NO3
• 平均质量: 305.3273
• 单一同位素质量: 305.10519335
• SMILES: c12c(c(c3c(n1)cccc3)C(=O)O)CCc1c2cccc1OC
• Canonical SMILES: COc1cccc2c1CCc1c2nc2c(c1C(=O)O)cccc2
• InChI: InChI=1S/C19H15NO3/c1-23-16-8-4-6-12-11(16)9-10-14-17(19(21)22)13-5-2-3-7-15(13)20-18(12)14/h2-8H,9-10H2,1H3,(H,21,22)
• InChIKey: NNLJJCPGABDUGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-10,11-dihydro-5-azatetraphene-12-carboxylic acid
• IUPAC传统名: 9-methoxy-10,11-dihydro-5-azatetraphene-12-carboxylic acid
• 别名: 4-methoxy-5,6-dihydrobenzo[c]acridine-7-carboxylic acid

登记号

• PubChem SID: 162108204
• PubChem CID: 5297786

理论计算性质

• Acid pKa: 3.5796971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3016875
• LogD (pH = 7.4): 0.8734149
• Log P: 4.2270045
• 摩尔折射率: 86.7431 cm^3
• 极化性: 35.57921 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 2
• 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