N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-2-oxo-1,2-dihydroquinazoline-4-carboxamide

• ChemBase编号: 680784
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(C(=O)N(C2CCCCC2)CCSCC)nc(=O)[nH]c2c1cccc2
• Canonical SMILES: CCSCCN(C(=O)c1nc(=O)[nH]c2c1cccc2)C1CCCCC1
• InChI: InChI=1S/C19H25N3O2S/c1-2-25-13-12-22(14-8-4-3-5-9-14)18(23)17-15-10-6-7-11-16(15)20-19(24)21-17/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,20,21,24)
• InChIKey: IUNOSYWDXRDEPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-2-oxo-1,2-dihydroquinazoline-4-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-2-oxo-1H-quinazoline-4-carboxamide
• 别名: N-cyclohexyl-N-[2-(ethylthio)ethyl]-2-oxo-1,2-dihydro-4-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.065831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.459175
• LogD (pH = 7.4): 3.4582965
• Log P: 3.4591863
• 摩尔折射率: 103.306 cm^3
• 极化性: 38.987774 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: 2.45
• LOG S: -4.05
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5