N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 218042
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cn1cnc3c(c1=O)cccc3)c[nH]2
• InChI: InChI=1S/C21H20N4O3/c1-28-15-6-7-19-17(10-15)14(11-23-19)8-9-22-20(26)12-25-13-24-18-5-3-2-4-16(18)21(25)27/h2-7,10-11,13,23H,8-9,12H2,1H3,(H,22,26)
• InChIKey: ICIVVFYKPJXEJD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273952
• PubChem CID: 16408024

理论计算性质

• Acid pKa: 15.016714
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7962222
• LogD (pH = 7.4): 1.7973453
• Log P: 1.7973597
• 摩尔折射率: 107.5169 cm^3
• 极化性: 40.8629 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 6
• 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