2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide

• ChemBase编号: 551621
• 分子式: C16H17N3O4S
• 平均质量: 347.38888
• 单一同位素质量: 347.09397704
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: O=C(N(Cc1nc2ccccc2c(=O)[nH]1)C)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H17N3O4S/c1-19(15(20)8-11-6-7-24(22,23)10-11)9-14-17-13-5-3-2-4-12(13)16(21)18-14/h2-7,11H,8-10H2,1H3,(H,17,18,21)
• InChIKey: JTGXSHORAGBTNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• 别名: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.648897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8992883
• LogD (pH = 7.4): -0.90096897
• Log P: -0.8988538
• 摩尔折射率: 91.1129 cm^3
• 极化性: 34.20309 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.43
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 4