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

• ChemBase编号: 342444
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCC1c3c(CCO1)cccc3)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C21H21N3O2/c1-13-14(2)24-19-11-16(7-8-18(19)23-13)21(25)22-12-20-17-6-4-3-5-15(17)9-10-26-20/h3-8,11,20H,9-10,12H2,1-2H3,(H,22,25)
• InChIKey: MJJDVJXIUSDZNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.773576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4132113
• LogD (pH = 7.4): 2.4132872
• Log P: 2.4132884
• 摩尔折射率: 99.2444 cm^3
• 极化性: 39.26242 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.12
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3