2-methyl-N-{3-[(4-oxo-3,4-dihydroquinazolin-2-yl)formamido]propyl}propanamide

• ChemBase编号: 223380
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCCCNC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)NCCCNC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C16H20N4O3/c1-10(2)14(21)17-8-5-9-18-16(23)13-19-12-7-4-3-6-11(12)15(22)20-13/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,17,21)(H,18,23)(H,19,20,22)
• InChIKey: LYSCEYBCTGUGGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{3-[(4-oxo-3,4-dihydroquinazolin-2-yl)formamido]propyl}propanamide
• IUPAC传统名: 2-methyl-N-{3-[(4-oxo-3H-quinazolin-2-yl)formamido]propyl}propanamide

登记号

• PubChem SID: 164279290
• PubChem CID: 30340823

理论计算性质

• Acid pKa: 7.796317
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.47316393
• LogD (pH = 7.4): 0.34795633
• Log P: 0.47511277
• 摩尔折射率: 87.3641 cm^3
• 极化性: 32.174854 Å^3
• 极化表面积: 99.66 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