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

• ChemBase编号: 852659
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C)C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C16H16N4O2S/c1-11-18-12(9-23-11)7-19(2)15(21)8-20-10-17-14-6-4-3-5-13(14)16(20)22/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: AVXXWBCPZSMFPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.210203
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.65249157
• LogD (pH = 7.4): 0.65458643
• Log P: 0.6546132
• 摩尔折射率: 89.2358 cm^3
• 极化性: 32.73543 Å^3
• 极化表面积: 65.87 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: 4
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.12
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4