2-{[2-(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-1H-imidazol-1-yl]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 588817
• 分子式: C22H17N5O2
• 平均质量: 383.40268
• 单一同位素质量: 383.13822481
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)c1n(Cc2[nH]c(=O)c3c(n2)cccc3)ccn1
• Canonical SMILES: O=c1[nH]c(Cn2ccnc2c2cc3ccccc3n(c2=O)C)nc2c1cccc2
• InChI: InChI=1S/C22H17N5O2/c1-26-18-9-5-2-6-14(18)12-16(22(26)29)20-23-10-11-27(20)13-19-24-17-8-4-3-7-15(17)21(28)25-19/h2-12H,13H2,1H3,(H,24,25,28)
• InChIKey: QEUFTMVPEPCFAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-1H-imidazol-1-yl]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-{[2-(1-methyl-2-oxoquinolin-3-yl)imidazol-1-yl]methyl}-3H-quinazolin-4-one
• 别名: 2-{[2-(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-1H-imidazol-1-yl]methyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.58916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0837893
• LogD (pH = 7.4): 2.0843205
• Log P: 2.0868165
• 摩尔折射率: 111.0067 cm^3
• 极化性: 40.560184 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.11
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 3