N-[2-(dimethylamino)ethyl]-2,3-dimethyl-N-(oxolan-2-ylmethyl)quinoxaline-6-carboxamide

• ChemBase编号: 601637
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(N(CC1OCCC1)CCN(C)C)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: CN(CCN(C(=O)c1ccc2c(c1)nc(c(n2)C)C)CC1CCCO1)C
• InChI: InChI=1S/C20H28N4O2/c1-14-15(2)22-19-12-16(7-8-18(19)21-14)20(25)24(10-9-23(3)4)13-17-6-5-11-26-17/h7-8,12,17H,5-6,9-11,13H2,1-4H3
• InChIKey: FRZVFNFNWRLSPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2,3-dimethyl-N-(oxolan-2-ylmethyl)quinoxaline-6-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2,3-dimethyl-N-(oxolan-2-ylmethyl)quinoxaline-6-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-2,3-dimethyl-N-(tetrahydrofuran-2-ylmethyl)quinoxaline-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5572802
• LogD (pH = 7.4): 0.19818746
• Log P: 1.2970446
• 摩尔折射率: 101.779 cm^3
• 极化性: 40.481297 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.97
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6