N-[2-(cyclohexylsulfanyl)ethyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 773597
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCSC1CCCCC1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCCSC1CCCCC1
• InChI: InChI=1S/C18H23N3O2S/c22-17(19-10-11-24-14-6-2-1-3-7-14)12-21-13-20-16-9-5-4-8-15(16)18(21)23/h4-5,8-9,13-14H,1-3,6-7,10-12H2,(H,19,22)
• InChIKey: GYQTZIQGXUCZSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohexylsulfanyl)ethyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-[2-(cyclohexylsulfanyl)ethyl]-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-[2-(cyclohexylthio)ethyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.134101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.226081
• LogD (pH = 7.4): 2.227204
• Log P: 2.2272184
• 摩尔折射率: 98.8381 cm^3
• 极化性: 36.94425 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.66
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6