3-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 492094
• 分子式: C18H15N5O3
• 平均质量: 349.3434
• 单一同位素质量: 349.11748937
• SMILES: n1c(oc(n1)CNC(=O)c1cc2NC(=O)CNc2cc1)c1ccccc1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C18H15N5O3/c24-15-9-19-13-7-6-12(8-14(13)21-15)17(25)20-10-16-22-23-18(26-16)11-4-2-1-3-5-11/h1-8,19H,9-10H2,(H,20,25)(H,21,24)
• InChIKey: LHLTUWGXRWDFCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: 3-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,4-dihydro-1H-quinoxaline-6-carboxamide
• 别名: 3-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.866145
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.26322907
• LogD (pH = 7.4): 0.26322782
• Log P: 0.26322925
• 摩尔折射率: 108.4976 cm^3
• 极化性: 35.306587 Å^3
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.23
• LOG S: -3.25
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 4