N-butyl-4-oxo-N-(3-phenylprop-2-yn-1-yl)-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 375076
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N(CC#Cc1ccccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1nc2ccccc2c(=O)[nH]1)CC#Cc1ccccc1
• InChI: InChI=1S/C22H21N3O2/c1-2-3-15-25(16-9-12-17-10-5-4-6-11-17)22(27)20-23-19-14-8-7-13-18(19)21(26)24-20/h4-8,10-11,13-14H,2-3,15-16H2,1H3,(H,23,24,26)
• InChIKey: XTNHUSIUJFGHDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4-oxo-N-(3-phenylprop-2-yn-1-yl)-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-butyl-4-oxo-N-(3-phenylprop-2-yn-1-yl)-3H-quinazoline-2-carboxamide
• 别名: N-butyl-4-oxo-N-(3-phenylprop-2-yn-1-yl)-3,4-dihydroquinazoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.747731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8934903
• LogD (pH = 7.4): 3.7562716
• Log P: 3.8956604
• 摩尔折射率: 104.9185 cm^3
• 极化性: 39.406086 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.9
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 7