N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(4-oxo-1,4-dihydroquinolin-1-yl)acetamide

• ChemBase编号: 726609
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: n1(c2c(c(=O)cc1)cccc2)CC(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)Cn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C22H22N2O4/c1-27-20-8-4-5-16-11-15(14-28-22(16)20)12-23-21(26)13-24-10-9-19(25)17-6-2-3-7-18(17)24/h2-10,15H,11-14H2,1H3,(H,23,26)
• InChIKey: DCWZIHQVFFPGFK-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]-2-(4-oxo-1,4-dihydroquinolin-1-yl)acetamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(4-oxoquinolin-1-yl)acetamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(4-oxoquinolin-1(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.210582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.311367
• LogD (pH = 7.4): 2.3113675
• Log P: 2.3113675
• 摩尔折射率: 106.9922 cm^3
• 极化性: 40.39112 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.22
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5