2-methoxy-N,4-dimethyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 407167
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: c1(C(=O)N(Cc2[nH]c(=O)c3c(n2)cccc3)C)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C)C
• InChI: InChI=1S/C16H16N4O3S/c1-9-13(24-16(17-9)23-3)15(22)20(2)8-12-18-11-7-5-4-6-10(11)14(21)19-12/h4-7H,8H2,1-3H3,(H,18,19,21)
• InChIKey: GNVZSQVVMBZHCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N,4-dimethyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-methoxy-N,4-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-methoxy-N,4-dimethyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.6486845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1948464
• LogD (pH = 7.4): 1.193062
• Log P: 1.1951889
• 摩尔折射率: 91.2811 cm^3
• 极化性: 33.279755 Å^3
• 极化表面积: 83.89 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: 0.51
• LOG S: -2.15
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4