2-methyl-N-[3-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydroquinoline-8-carboxamide

• ChemBase编号: 406242
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c12c(C(=O)NCCCN3CCOCC3)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(C)cc2=O)NCCCN1CCOCC1
• InChI: InChI=1S/C18H23N3O3/c1-13-12-16(22)14-4-2-5-15(17(14)20-13)18(23)19-6-3-7-21-8-10-24-11-9-21/h2,4-5,12H,3,6-11H2,1H3,(H,19,23)(H,20,22)
• InChIKey: XTFJJXBEHVZYHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[3-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydroquinoline-8-carboxamide
• IUPAC传统名: 2-methyl-N-[3-(morpholin-4-yl)propyl]-4-oxo-1H-quinoline-8-carboxamide
• 别名: 2-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-1,4-dihydroquinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 10.714304
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2479613
• LogD (pH = 7.4): 1.0550833
• Log P: 1.0864228
• 摩尔折射率: 96.7719 cm^3
• 极化性: 35.13432 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.25
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5