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

• ChemBase编号: 222989
• 分子式: C23H23N3O5
• 平均质量: 421.44582
• 单一同位素质量: 421.16377085
• SMILES: c12c(=O)n(ccc1nc1c(c(=O)n(cc1)CCc1cc(c(cc1)OC)OC)c2)CCO
• Canonical SMILES: OCCn1ccc2c(c1=O)cc1c(n2)ccn(c1=O)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H23N3O5/c1-30-20-4-3-15(13-21(20)31-2)5-8-25-9-6-18-16(22(25)28)14-17-19(24-18)7-10-26(11-12-27)23(17)29/h3-4,6-7,9-10,13-14,27H,5,8,11-12H2,1-2H3
• InChIKey: PIDTYHRLAWVRSE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278899
• PubChem CID: 43865086

理论计算性质

• Acid pKa: 15.560256
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3798206
• LogD (pH = 7.4): 1.3799043
• Log P: 1.3799053
• 摩尔折射率: 116.1422 cm^3
• 极化性: 43.323837 Å^3
• 极化表面积: 92.2 Å^2
• 可自由旋转的化学键: 7
• 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