2,3-dimethyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]quinoxaline-6-carboxamide

• ChemBase编号: 749590
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCCN1Cc3c(CC1)cccc3)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H24N4O/c1-15-16(2)25-21-13-18(7-8-20(21)24-15)22(27)23-10-12-26-11-9-17-5-3-4-6-19(17)14-26/h3-8,13H,9-12,14H2,1-2H3,(H,23,27)
• InChIKey: OPJOTGJPOSQLSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]quinoxaline-6-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.796513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40881538
• LogD (pH = 7.4): 2.0540154
• Log P: 2.4191413
• 摩尔折射率: 106.5498 cm^3
• 极化性: 41.963837 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.03
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4