N-(2,3-dihydro-1H-inden-2-yl)-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 656881
• 分子式: C20H19N3O
• 平均质量: 317.38436
• 单一同位素质量: 317.15281224
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NC1Cc3c(C1)cccc3)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O/c1-12-13(2)22-19-11-16(7-8-18(19)21-12)20(24)23-17-9-14-5-3-4-6-15(14)10-17/h3-8,11,17H,9-10H2,1-2H3,(H,23,24)
• InChIKey: XSYIWTYRAYMOFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.895862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.748848
• LogD (pH = 7.4): 2.748924
• Log P: 2.748925
• 摩尔折射率: 92.9559 cm^3
• 极化性: 36.83057 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.26
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 2