N-(carbamoylmethyl)-2-{4-[(2-methoxyquinolin-3-yl)methyl]morpholin-3-yl}acetamide

• ChemBase编号: 676563
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(c(nc2c(c1)cccc2)OC)CN1C(CC(=O)NCC(=O)N)COCC1
• Canonical SMILES: COc1nc2ccccc2cc1CN1CCOCC1CC(=O)NCC(=O)N
• InChI: InChI=1S/C19H24N4O4/c1-26-19-14(8-13-4-2-3-5-16(13)22-19)11-23-6-7-27-12-15(23)9-18(25)21-10-17(20)24/h2-5,8,15H,6-7,9-12H2,1H3,(H2,20,24)(H,21,25)
• InChIKey: HJHOEIZJPLVFLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(carbamoylmethyl)-2-{4-[(2-methoxyquinolin-3-yl)methyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-(carbamoylmethyl)-2-{4-[(2-methoxyquinolin-3-yl)methyl]morpholin-3-yl}acetamide
• 别名: N~2~-({4-[(2-methoxy-3-quinolinyl)methyl]-3-morpholinyl}acetyl)glycinamide

理论计算性质

JChem

• Acid pKa: 12.759338
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.90447015
• LogD (pH = 7.4): 0.09943273
• Log P: 0.15312031
• 摩尔折射率: 99.4531 cm^3
• 极化性: 39.942497 Å^3
• 极化表面积: 106.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.94
• 极化表面积: 106.78 Å^2
• 可自由旋转的化学键: 7