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

• ChemBase编号: 415936
• 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)cc(cc3)OC)c2
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1ccc2c(c1)NC(=O)CN2
• InChI: InChI=1S/C20H21N3O4/c1-26-15-4-2-13-6-12(11-27-18(13)8-15)9-22-20(25)14-3-5-16-17(7-14)23-19(24)10-21-16/h2-5,7-8,12,21H,6,9-11H2,1H3,(H,22,25)(H,23,24)
• InChIKey: IGSMOEVZHNXNSI-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]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
• 别名: N-[(7-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

• 极化性: 37.902687 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
• 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

Provided by Chembridge

• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3
• Log P: 1.88
• LOG S: -3.48