N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 556237
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CCNC(=O)c2cc3ccccc3[nH]c2=O)nc2c1CCCC2
• InChI: InChI=1S/C21H22N4O2/c1-13-15-7-3-5-9-18(15)24-19(23-13)10-11-22-20(26)16-12-14-6-2-4-8-17(14)25-21(16)27/h2,4,6,8,12H,3,5,7,9-11H2,1H3,(H,22,26)(H,25,27)
• InChIKey: PREFOFYYQRVGSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-oxo-1H-quinoline-3-carboxamide
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-oxo-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.70391
• LogD (pH = 7.4): 2.704247
• Log P: 2.7042532
• 摩尔折射率: 105.2093 cm^3
• 极化性: 38.93472 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.77163
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: 2.26
• LOG S: -3.77
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2