N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 748039
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: C1(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)Cc2c(OC1)cccc2
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)C1COc2c(C1)cccc2)C
• InChI: InChI=1S/C22H22N2O3/c1-24(22(25)17-12-15-6-3-4-8-19(15)27-14-17)13-16-9-10-20(26-2)21-18(16)7-5-11-23-21/h3-11,17H,12-14H2,1-2H3
• InChIKey: NGBANCWAJMXUOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methylchromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0431144
• LogD (pH = 7.4): 3.0435443
• Log P: 3.0435498
• 摩尔折射率: 103.1304 cm^3
• 极化性: 41.27187 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 2.63
• LOG S: -4.09
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4