N-(3-hydroxypropyl)-2,3-dimethoxy-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxamide

• ChemBase编号: 219848
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: n12c(=O)c3c(nc1ccc(c2)C(=O)NCCCO)cc(c(c3)OC)OC
• Canonical SMILES: OCCCNC(=O)c1ccc2n(c1)c(=O)c1c(n2)cc(c(c1)OC)OC
• InChI: InChI=1S/C18H19N3O5/c1-25-14-8-12-13(9-15(14)26-2)20-16-5-4-11(10-21(16)18(12)24)17(23)19-6-3-7-22/h4-5,8-10,22H,3,6-7H2,1-2H3,(H,19,23)
• InChIKey: NXKHKQAPGIOHLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2,3-dimethoxy-11-oxo-11H-pyrido[2,1-b]quinazoline-8-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-2,3-dimethoxy-11-oxopyrido[2,1-b]quinazoline-8-carboxamide

登记号

• PubChem SID: 164275758
• PubChem CID: 17571730

理论计算性质

• Acid pKa: 14.471734
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2735318
• LogD (pH = 7.4): -0.27311215
• Log P: -0.27310675
• 摩尔折射率: 97.7715 cm^3
• 极化性: 35.440895 Å^3
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 6
• 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