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

• ChemBase编号: 343566
• 分子式: C18H15N5O3
• 平均质量: 349.3434
• 单一同位素质量: 349.11748937
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)NCc1cc3[nH]c(nc3cc1)C)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C18H15N5O3/c1-9-20-12-4-2-10(6-14(12)21-9)8-19-16(24)11-3-5-13-15(7-11)23-18(26)17(25)22-13/h2-7H,8H2,1H3,(H,19,24)(H,20,21)(H,22,25)(H,23,26)
• InChIKey: BSAQJYZVLOZSLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.030657
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.061014656
• LogD (pH = 7.4): 0.806185
• Log P: 0.8397188
• 摩尔折射率: 96.8741 cm^3
• 极化性: 36.02891 Å^3
• 极化表面积: 115.98 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: 4
• 质子供体: 4
• Log P: 0.63
• LOG S: -2.29
• 极化表面积: 123.5 Å^2
• 可自由旋转的化学键: 3