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

• ChemBase编号: 363374
• 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)NCCN1c3c(CCC1)cccc3)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C22H24N4O/c1-15-16(2)25-20-14-18(9-10-19(20)24-15)22(27)23-11-13-26-12-5-7-17-6-3-4-8-21(17)26/h3-4,6,8-10,14H,5,7,11-13H2,1-2H3,(H,23,27)
• InChIKey: UMNLAOPUIDYXES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.796319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.983488
• LogD (pH = 7.4): 3.0297344
• Log P: 3.030357
• 摩尔折射率: 107.0367 cm^3
• 极化性: 41.571114 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: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.72
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4