N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]quinoline-5-carboxamide

• ChemBase编号: 820076
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: C(=O)(c1c2c(nccc2)ccc1)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cccc2c1cccn2
• InChI: InChI=1S/C21H20N2O3/c1-25-16-8-7-15-10-14(13-26-20(15)11-16)12-23-21(24)18-4-2-6-19-17(18)5-3-9-22-19/h2-9,11,14H,10,12-13H2,1H3,(H,23,24)
• InChIKey: IGELDLOBHPWTRJ-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]quinoline-5-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]quinoline-5-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]quinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.399354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8346367
• LogD (pH = 7.4): 2.835988
• Log P: 2.8360052
• 摩尔折射率: 98.8896 cm^3
• 极化性: 39.20802 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: 2.87
• LOG S: -4.19
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4