2-(2-hydroxyethyl)-8-[(2-methoxyphenyl)methyl]-1H,2H,8H,9H-pyrido[4,3-b]1,6-naphthyridine-1,9-dione

• ChemBase编号: 224090
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c12c(=O)n(ccc1nc1c(c(=O)n(cc1)CCO)c2)Cc1c(OC)cccc1
• Canonical SMILES: OCCn1ccc2c(c1=O)cc1c(n2)ccn(c1=O)Cc1ccccc1OC
• InChI: InChI=1S/C21H19N3O4/c1-28-19-5-3-2-4-14(19)13-24-9-7-18-16(21(24)27)12-15-17(22-18)6-8-23(10-11-25)20(15)26/h2-9,12,25H,10-11,13H2,1H3
• InChIKey: MARGRUJTPBXFIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[(2-methoxyphenyl)methyl]-1H,2H,8H,9H-pyrido[4,3-b]1,6-naphthyridine-1,9-dione
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[(2-methoxyphenyl)methyl]pyrido[4,3-b]1,6-naphthyridine-1,9-dione

登记号

• PubChem SID: 164280000
• PubChem CID: 43865033

理论计算性质

• Acid pKa: 15.560256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2488312
• LogD (pH = 7.4): 1.2489144
• Log P: 1.2489154
• 摩尔折射率: 104.924 cm^3
• 极化性: 38.94891 Å^3
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 5
• 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