7-methoxy-N-[(6-methylquinolin-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 542093
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: C1(C(=O)NCc2c3c(nccc3)ccc2C)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C22H22N2O3/c1-14-5-8-20-18(4-3-9-23-20)19(14)12-24-22(25)16-10-15-6-7-17(26-2)11-21(15)27-13-16/h3-9,11,16H,10,12-13H2,1-2H3,(H,24,25)
• InChIKey: MRYVTTMXSUCRPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-[(6-methylquinolin-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-[(6-methylquinolin-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-[(6-methylquinolin-5-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.222637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3056214
• LogD (pH = 7.4): 3.3329344
• Log P: 3.333295
• 摩尔折射率: 103.2749 cm^3
• 极化性: 41.186634 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: 2.84
• LOG S: -4.27
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4