N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]propanamide

• ChemBase编号: 318971
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)SC(C(=O)N(CCc1ncon1)C)C
• Canonical SMILES: O=C(C(Sc1nc2ccccc2c(=O)[nH]1)C)N(CCc1nocn1)C
• InChI: InChI=1S/C16H17N5O3S/c1-10(15(23)21(2)8-7-13-17-9-24-20-13)25-16-18-12-6-4-3-5-11(12)14(22)19-16/h3-6,9-10H,7-8H2,1-2H3,(H,18,19,22)
• InChIKey: FXUGXQTUBZUQHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]propanamide
• IUPAC传统名: N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
• 别名: N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-2-[(4-oxo-3,4-dihydroquinazolin-2-yl)thio]propanamide

理论计算性质

JChem

• Acid pKa: 8.985326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5062959
• LogD (pH = 7.4): 1.496301
• Log P: 1.506449
• 摩尔折射率: 97.0897 cm^3
• 极化性: 35.122963 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.57
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 6