N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 791335
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H19N5O2/c1-15-22-10-11-26(15)17-8-6-16(7-9-17)12-23-20(27)13-25-14-24-19-5-3-2-4-18(19)21(25)28/h2-11,14H,12-13H2,1H3,(H,23,27)
• InChIKey: XAJVANVMWNGCOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.869536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5005123
• LogD (pH = 7.4): 1.3196049
• Log P: 1.4538369
• 摩尔折射率: 117.6013 cm^3
• 极化性: 40.152115 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.18
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5