5-ethyl-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 700444
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)c1sc(cc1)CC
• Canonical SMILES: CCc1ccc(s1)C(=O)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H17N3O2S/c1-2-11-7-8-14(23-11)17(22)18-10-9-15-19-13-6-4-3-5-12(13)16(21)20-15/h3-8H,2,9-10H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: KALQWLKFYXCNLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-ethyl-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-ethyl-N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.896264
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.759333
• LogD (pH = 7.4): 2.7616136
• Log P: 2.7626553
• 摩尔折射率: 92.0335 cm^3
• 极化性: 33.391045 Å^3
• 极化表面积: 70.56 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: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -5.09
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4