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

• ChemBase编号: 549813
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: O1c2c(CC(C1)CNC(=O)c1cc3c(nccc3)cc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H20N2O3/c1-25-19-6-2-4-16-10-14(13-26-20(16)19)12-23-21(24)17-7-8-18-15(11-17)5-3-9-22-18/h2-9,11,14H,10,12-13H2,1H3,(H,23,24)
• InChIKey: ZJVUMOSEVPKAHG-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]quinoline-6-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]quinoline-6-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8225293
• LogD (pH = 7.4): 2.8358328
• Log P: 2.8360052
• 摩尔折射率: 98.8896 cm^3
• 极化性: 39.206078 Å^3
• 极化表面积: 60.45 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: 1
• Log P: 2.94
• LOG S: -4.25
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4