N-[2-(1H-imidazol-5-yl)ethyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide

• ChemBase编号: 220994
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1(c(=O)c2c(nc1)cccc2)C(C(=O)NCCc1[nH]cnc1)C
• Canonical SMILES: O=C(C(n1cnc2c(c1=O)cccc2)C)NCCc1cnc[nH]1
• InChI: InChI=1S/C16H17N5O2/c1-11(15(22)18-7-6-12-8-17-9-19-12)21-10-20-14-5-3-2-4-13(14)16(21)23/h2-5,8-11H,6-7H2,1H3,(H,17,19)(H,18,22)
• InChIKey: SXGFZEYTJXOVAC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276904
• PubChem CID: 42648714

理论计算性质

• Acid pKa: 12.933011
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.53133786
• LogD (pH = 7.4): -0.065609075
• Log P: -0.0021371813
• 摩尔折射率: 87.4038 cm^3
• 极化性: 31.83428 Å^3
• 极化表面积: 90.45 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