N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 693166
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1c([nH]c2c1ccc(c2)OC)CNC(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C20H19N5O2/c1-11-12(2)23-17-8-13(4-6-15(17)22-11)20(26)21-10-19-24-16-7-5-14(27-3)9-18(16)25-19/h4-9H,10H2,1-3H3,(H,21,26)(H,24,25)
• InChIKey: CLLVFVZYTCZWBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.41539
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3464786
• LogD (pH = 7.4): 1.5587313
• Log P: 1.5623616
• 摩尔折射率: 99.9218 cm^3
• 极化性: 40.69052 Å^3
• 极化表面积: 92.79 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: 2
• Log P: 2.71
• LOG S: -5.26
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 4