N-cyclopentyl-2-(5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)butanamide

• ChemBase编号: 631473
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1(c(=O)c2c(cc1)nccc2)C(C(=O)NC1CCCC1)CC
• Canonical SMILES: CCC(n1ccc2c(c1=O)cccn2)C(=O)NC1CCCC1
• InChI: InChI=1S/C17H21N3O2/c1-2-15(16(21)19-12-6-3-4-7-12)20-11-9-14-13(17(20)22)8-5-10-18-14/h5,8-12,15H,2-4,6-7H2,1H3,(H,19,21)
• InChIKey: LYHNQZSDEGZXGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)butanamide
• IUPAC传统名: N-cyclopentyl-2-(5-oxo-1,6-naphthyridin-6-yl)butanamide
• 别名: N-cyclopentyl-2-(5-oxo-1,6-naphthyridin-6(5H)-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.943543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9016547
• LogD (pH = 7.4): 1.9045625
• Log P: 1.9045998
• 摩尔折射率: 83.9631 cm^3
• 极化性: 32.11019 Å^3
• 极化表面积: 62.3 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: 1.78
• LOG S: -2.9
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4