N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 763593
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NC1Cc3c(OC1)cccc3)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O2/c1-12-13(2)22-18-10-15(7-8-17(18)21-12)20(24)23-16-9-14-5-3-4-6-19(14)25-11-16/h3-8,10,16H,9,11H2,1-2H3,(H,23,24)
• InChIKey: IDKTYNGXJXVIGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-yl)-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.868352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3797634
• LogD (pH = 7.4): 2.3798392
• Log P: 2.3798401
• 摩尔折射率: 94.1405 cm^3
• 极化性: 37.486073 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.1
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 2