1-methyl-2-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 482190
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NCCN1CCCC1
• Canonical SMILES: O=C(c1cc2ccccc2n(c1=O)C)NCCN1CCCC1
• InChI: InChI=1S/C17H21N3O2/c1-19-15-7-3-2-6-13(15)12-14(17(19)22)16(21)18-8-11-20-9-4-5-10-20/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,18,21)
• InChIKey: FWUQWZFBGRVCAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-N-[2-(pyrrolidin-1-yl)ethyl]quinoline-3-carboxamide
• 别名: 1-methyl-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.226699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0190432
• LogD (pH = 7.4): -0.27536446
• Log P: 0.8896269
• 摩尔折射率: 86.7484 cm^3
• 极化性: 32.886436 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.42
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4