3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 217705
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCn1c(C)nc3c(c1=O)cccc3)c[nH]2
• InChI: InChI=1S/C20H19N3O2/c1-13-22-19-6-4-3-5-16(19)20(24)23(13)10-9-14-12-21-18-8-7-15(25-2)11-17(14)18/h3-8,11-12,21H,9-10H2,1-2H3
• InChIKey: NIMMBZVFNYGMCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methylquinazolin-4-one

登记号

• PubChem SID: 164273615
• PubChem CID: 16407702

理论计算性质

• Acid pKa: 16.483934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9480214
• LogD (pH = 7.4): 2.9512997
• Log P: 2.9513416
• 摩尔折射率: 99.2039 cm^3
• 极化性: 37.826225 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 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