N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 756342
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: N1c2c(NCC1=O)ccc(C(=O)NCC1Cc3c(OC1)c(OC)ccc3)c2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccc2c(c1)NC(=O)CN2
• InChI: InChI=1S/C20H21N3O4/c1-26-17-4-2-3-13-7-12(11-27-19(13)17)9-22-20(25)14-5-6-15-16(8-14)23-18(24)10-21-15/h2-6,8,12,21H,7,9-11H2,1H3,(H,22,25)(H,23,24)
• InChIKey: CRFFJHZAWMJJAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.869298
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0901678
• LogD (pH = 7.4): 1.0901668
• Log P: 1.0901681
• 摩尔折射率: 103.466 cm^3
• 极化性: 37.904182 Å^3
• 极化表面积: 88.69 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: 4
• 质子供体: 3
• Log P: 1.9
• LOG S: -3.5
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4