3-oxo-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 545419
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)c1cc2NC(=O)CNc2cc1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C17H15N5O3/c23-15-8-18-11-4-2-10(6-14(11)20-15)16(24)19-7-9-1-3-12-13(5-9)22-17(25)21-12/h1-6,18H,7-8H2,(H,19,24)(H,20,23)(H2,21,22,25)
• InChIKey: REPBDOJRKCCLOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.478133
• 质子受体: 4
• 质子供体: 5
• LogD (pH = 5.5): 0.3560077
• LogD (pH = 7.4): 0.35601288
• Log P: 0.35601634
• 摩尔折射率: 97.0802 cm^3
• 极化性: 33.375286 Å^3
• 极化表面积: 111.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 5
• Log P: 0.57
• LOG S: -2.15
• 极化表面积: 118.88 Å^2
• 可自由旋转的化学键: 3