N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-(morpholin-3-yl)acetamide

• ChemBase编号: 637013
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c2c(OCCNC(=O)CC3NCCOC3)cccc2ccc1C
• Canonical SMILES: O=C(CC1COCCN1)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C18H23N3O3/c1-13-5-6-14-3-2-4-16(18(14)21-13)24-10-8-20-17(22)11-15-12-23-9-7-19-15/h2-6,15,19H,7-12H2,1H3,(H,20,22)
• InChIKey: PESHODBCOHXSCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-(morpholin-3-yl)acetamide
• 别名: N-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.586956
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.57965
• LogD (pH = 7.4): 0.14077011
• Log P: 0.71319205
• 摩尔折射率: 90.006 cm^3
• 极化性: 36.815575 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.85
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6