2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 221420
• 分子式: C24H25N5O5
• 平均质量: 463.4858
• 单一同位素质量: 463.18556893
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N5O5/c1-33-20-9-17-19(10-21(20)34-2)28-14-29(24(17)32)13-23(31)27-12-22(30)25-8-7-15-11-26-18-6-4-3-5-16(15)18/h3-6,9-11,14,26H,7-8,12-13H2,1-2H3,(H,25,30)(H,27,31)
• InChIKey: CGYPWRQMSOBVHL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277330
• PubChem CID: 29147311

理论计算性质

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.172365
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5338916
• LogD (pH = 7.4): 0.5343922
• Log P: 0.5344052
• 摩尔折射率: 126.7836 cm^3
• 极化性: 48.297775 Å^3
• 极化表面积: 125.12 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds