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

• ChemBase编号: 227481
• 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)CCCc1c[nH]c3c1cccc3)C)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CCNC(=O)CCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H28N4O4/c1-16-28-21-14-23(33-3)22(32-2)13-19(21)25(31)29(16)12-11-26-24(30)10-6-7-17-15-27-20-9-5-4-8-18(17)20/h4-5,8-9,13-15,27H,6-7,10-12H2,1-3H3,(H,26,30)
• InChIKey: PKZVTVGYGCGIBY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283391
• PubChem CID: 71754612

理论计算性质

• Acid pKa: 15.171489
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.52446
• LogD (pH = 7.4): 2.5258582
• Log P: 2.525876
• 摩尔折射率: 127.617 cm^3
• 极化性: 48.907814 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