N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 459474
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1c2c(NCC1=O)ccc(C(=O)NCc1cc3c(OC(C3)(C)C)cc1)c2
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C20H21N3O3/c1-20(2)9-14-7-12(3-6-17(14)26-20)10-22-19(25)13-4-5-15-16(8-13)23-18(24)11-21-15/h3-8,21H,9-11H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: WDZLWQUGOOHNLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
• 别名: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.86876
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7632215
• LogD (pH = 7.4): 1.7632203
• Log P: 1.7632217
• 摩尔折射率: 101.9732 cm^3
• 极化性: 37.12573 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.78
• LOG S: -4.14
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3