N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 422474
• 分子式: C20H19N3O5
• 平均质量: 381.38196
• 单一同位素质量: 381.13247072
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)NCC1Cc3c(OC1)cc(cc3)OC)cc2
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C20H19N3O5/c1-27-14-4-2-12-6-11(10-28-17(12)8-14)9-21-18(24)13-3-5-15-16(7-13)23-20(26)19(25)22-15/h2-5,7-8,11H,6,9-10H2,1H3,(H,21,24)(H,22,25)(H,23,26)
• InChIKey: VNPZEJIXUMEXEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.032086
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3366989
• LogD (pH = 7.4): 1.3357496
• Log P: 1.3367113
• 摩尔折射率: 103.8455 cm^3
• 极化性: 37.99801 Å^3
• 极化表面积: 105.76 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: 5
• 质子供体: 3
• Log P: 1.33
• LOG S: -3.12
• 极化表面积: 113.28 Å^2
• 可自由旋转的化学键: 4