N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 346844
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1nc2ccccc2n(c1=O)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O3/c1-23-16-8-4-3-7-15(16)22-18(20(23)25)19(24)21-11-13-10-14-6-2-5-9-17(14)26-12-13/h2-9,13H,10-12H2,1H3,(H,21,24)
• InChIKey: BBPRODVRQHSMOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-methyl-3-oxoquinoxaline-2-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.462548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2578087
• LogD (pH = 7.4): 2.2578084
• Log P: 2.2578087
• 摩尔折射率: 99.0563 cm^3
• 极化性: 36.988068 Å^3
• 极化表面积: 71.0 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: 2.26
• LOG S: -3.68
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 3