N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 719676
• 分子式: C14H15N5O2S2
• 平均质量: 349.4312
• 单一同位素质量: 349.06671675
• SMILES: s1c(nnc1C)SCCNC(=O)c1cc2NC(=O)CNc2cc1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C14H15N5O2S2/c1-8-18-19-14(23-8)22-5-4-15-13(21)9-2-3-10-11(6-9)17-12(20)7-16-10/h2-3,6,16H,4-5,7H2,1H3,(H,15,21)(H,17,20)
• InChIKey: BISUBJOXIQISSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
• 别名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.869233
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.21198186
• LogD (pH = 7.4): 0.21199167
• Log P: 0.2119931
• 摩尔折射率: 94.8271 cm^3
• 极化性: 33.59056 Å^3
• 极化表面积: 96.01 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: 3
• Log P: 1.22
• LOG S: -2.79
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 5