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

• ChemBase编号: 222662
• 分子式: C23H23ClN4O4
• 平均质量: 454.90612
• 单一同位素质量: 454.14078292
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CCC(=O)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C23H23ClN4O4/c1-31-20-10-17-19(11-21(20)32-2)27-13-28(23(17)30)8-6-22(29)25-7-5-14-12-26-18-4-3-15(24)9-16(14)18/h3-4,9-13,26H,5-8H2,1-2H3,(H,25,29)
• InChIKey: HTUJMYYMJXYWCT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278572
• PubChem CID: 39378361

理论计算性质

• Acid pKa: 14.432963
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4797325
• LogD (pH = 7.4): 2.480733
• Log P: 2.4807458
• 摩尔折射率: 123.4843 cm^3
• 极化性: 47.110558 Å^3
• 极化表面积: 96.02 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