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

• ChemBase编号: 494629
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)NCCCN1CCOCC1
• InChI: InChI=1S/C18H23N3O3/c1-20-16-6-3-2-5-14(16)15(13-17(20)22)18(23)19-7-4-8-21-9-11-24-12-10-21/h2-3,5-6,13H,4,7-12H2,1H3,(H,19,23)
• InChIKey: RFSSZDOIIXFESV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.374781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3165354
• LogD (pH = 7.4): 0.07250035
• Log P: 0.22913288
• 摩尔折射率: 93.0722 cm^3
• 极化性: 35.421253 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.53
• LOG S: -2.06
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5