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

• ChemBase编号: 577275
• 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)NC(c1nc(c(s1)C)C)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H20N4O2S/c1-4-14(17-20-11(2)12(3)25-17)21-16(23)9-22-10-19-15-8-6-5-7-13(15)18(22)24/h5-8,10,14H,4,9H2,1-3H3,(H,21,23)
• InChIKey: UFJDJVOUWUQTGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.415255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1664348
• LogD (pH = 7.4): 2.16806
• Log P: 2.1680846
• 摩尔折射率: 98.4133 cm^3
• 极化性: 36.32331 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.1
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5