N-[(8-methoxyquinolin-5-yl)methyl]-N-methylmorpholine-2-carboxamide

• ChemBase编号: 655901
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: C(=O)(N(Cc1c2c(nccc2)c(cc1)OC)C)C1OCCNC1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)C1CNCCO1)C
• InChI: InChI=1S/C17H21N3O3/c1-20(17(21)15-10-18-8-9-23-15)11-12-5-6-14(22-2)16-13(12)4-3-7-19-16/h3-7,15,18H,8-11H2,1-2H3
• InChIKey: GKBHACXSBPVGCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methylmorpholine-2-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methylmorpholine-2-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methylmorpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 17.980913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5503415
• LogD (pH = 7.4): 0.14648102
• Log P: 0.6434267
• 摩尔折射率: 86.2105 cm^3
• 极化性: 35.04819 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.48
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4