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

• ChemBase编号: 227493
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: c1(=O)c2c(nc(n1CCNC(=O)CCc1c[nH]c3c1cccc3)CC)cc(c(c2)OC)OC
• Canonical SMILES: CCc1nc2cc(OC)c(cc2c(=O)n1CCNC(=O)CCc1c[nH]c2c1cccc2)OC
• InChI: InChI=1S/C25H28N4O4/c1-4-23-28-20-14-22(33-3)21(32-2)13-18(20)25(31)29(23)12-11-26-24(30)10-9-16-15-27-19-8-6-5-7-17(16)19/h5-8,13-15,27H,4,9-12H2,1-3H3,(H,26,30)
• InChIKey: CNXYXUNLJVKCEC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283403
• PubChem CID: 71754624

理论计算性质

• Acid pKa: 15.165961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7800386
• LogD (pH = 7.4): 2.7818203
• Log P: 2.7818432
• 摩尔折射率: 127.6429 cm^3
• 极化性: 48.907734 Å^3
• 极化表面积: 96.02 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