3-methyl-N-[2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]butanamide

• ChemBase编号: 224700
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCNC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)NCCn1c(C)nc2c(c1=O)cccc2)C
• InChI: InChI=1S/C16H21N3O2/c1-11(2)10-15(20)17-8-9-19-12(3)18-14-7-5-4-6-13(14)16(19)21/h4-7,11H,8-10H2,1-3H3,(H,17,20)
• InChIKey: IJEHEMCPOXYCLI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280610
• PubChem CID: 52905219

理论计算性质

• Acid pKa: 15.416863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.447823
• LogD (pH = 7.4): 1.4510615
• Log P: 1.451103
• 摩尔折射率: 83.4567 cm^3
• 极化性: 30.92486 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 5
• 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