N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]acetamide

• ChemBase编号: 221653
• 分子式: C24H24ClN5O5
• 平均质量: 497.93086
• 单一同位素质量: 497.14659657
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCC(=O)NCCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCC(=O)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C24H24ClN5O5/c1-34-20-8-17-19(9-21(20)35-2)29-13-30(24(17)33)12-23(32)28-11-22(31)26-6-5-14-10-27-18-4-3-15(25)7-16(14)18/h3-4,7-10,13,27H,5-6,11-12H2,1-2H3,(H,26,31)(H,28,32)
• InChIKey: QSECQCQTGVAWMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]acetamide
• IUPAC传统名: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]acetamide

登记号

• PubChem SID: 164277563
• PubChem CID: 29147909

理论计算性质

• Acid pKa: 11.861723
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1379362
• LogD (pH = 7.4): 1.1384301
• Log P: 1.1384498
• 摩尔折射率: 131.5884 cm^3
• 极化性: 50.198917 Å^3
• 极化表面积: 125.12 Å^2
• 可自由旋转的化学键: 9
• 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