N-(propan-2-yl)-5-[1-(quinoxaline-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 442391
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: C(=O)(N1C(c2sc(C(=O)NC(C)C)cc2)CCC1)c1c2nccnc2ccc1
• Canonical SMILES: CC(NC(=O)c1ccc(s1)C1CCCN1C(=O)c1cccc2c1nccn2)C
• InChI: InChI=1S/C21H22N4O2S/c1-13(2)24-20(26)18-9-8-17(28-18)16-7-4-12-25(16)21(27)14-5-3-6-15-19(14)23-11-10-22-15/h3,5-6,8-11,13,16H,4,7,12H2,1-2H3,(H,24,26)
• InChIKey: XOQCYZLLQGJTTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-5-[1-(quinoxaline-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-isopropyl-5-[1-(quinoxaline-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-isopropyl-5-[1-(5-quinoxalinylcarbonyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.070119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.680125
• LogD (pH = 7.4): 2.6801283
• Log P: 2.6801286
• 摩尔折射率: 107.9625 cm^3
• 极化性: 42.150646 Å^3
• 极化表面积: 75.19 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: 2.25
• LOG S: -4.0
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4