N-methyl-2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 540157
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H20N4O2S/c1-12(2)17-20-13(10-25-17)8-21(3)16(23)9-22-11-19-15-7-5-4-6-14(15)18(22)24/h4-7,10-12H,8-9H2,1-3H3
• InChIKey: APNTXTGFZUXHPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.08

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.210203
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8964018
• LogD (pH = 7.4): 1.8981135
• Log P: 1.8981353
• 摩尔折射率: 98.4372 cm^3
• 极化性: 36.40112 Å^3
• 极化表面积: 65.87 Å^2