N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-2-(6,7-dimethoxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 227012
• 分子式: C23H25N5O4
• 平均质量: 435.4757
• 单一同位素质量: 435.19065431
• SMILES: n1(c(=O)c2c(nc1C)cc(c(c2)OC)OC)CC(=O)NCCCc1nc2c([nH]1)cccc2
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CC(=O)NCCCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C23H25N5O4/c1-14-25-18-12-20(32-3)19(31-2)11-15(18)23(30)28(14)13-22(29)24-10-6-9-21-26-16-7-4-5-8-17(16)27-21/h4-5,7-8,11-12H,6,9-10,13H2,1-3H3,(H,24,29)(H,26,27)
• InChIKey: YNYIPMFTUVWMCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-2-(6,7-dimethoxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-[3-(1H-1,3-benzodiazol-2-yl)propyl]-2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)acetamide

登记号

• PubChem SID: 164282922
• PubChem CID: 71754154

理论计算性质

• Acid pKa: 11.833891
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9477474
• LogD (pH = 7.4): 1.1819639
• Log P: 1.1860625
• 摩尔折射率: 120.321 cm^3
• 极化性: 46.190598 Å^3
• 极化表面积: 108.91 Å^2
• 可自由旋转的化学键: 8
• 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