2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide

• ChemBase编号: 579677
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCc1nc2c(s1)CCCC2
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H20N4O2S/c24-17(11-23-12-21-14-6-2-1-5-13(14)19(23)25)20-10-9-18-22-15-7-3-4-8-16(15)26-18/h1-2,5-6,12H,3-4,7-11H2,(H,20,24)
• InChIKey: QMAMTLRLWSXSTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-oxoquinazolin-3-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
• 别名: 2-(4-oxo-3(4H)-quinazolinyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.803684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9932512
• LogD (pH = 7.4): 1.9951649
• Log P: 1.9951893
• 摩尔折射率: 101.4435 cm^3
• 极化性: 37.438988 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: 2.44
• LOG S: -3.97
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5