N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 763051
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c12C(C(=O)NCCCN3Cc4c(C3)cccc4)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCCN1Cc2c(C1)cccc2)F
• InChI: InChI=1S/C21H22FN3O2/c22-16-6-7-19-17(10-16)18(11-20(26)24-19)21(27)23-8-3-9-25-12-14-4-1-2-5-15(14)13-25/h1-2,4-7,10,18H,3,8-9,11-13H2,(H,23,27)(H,24,26)
• InChIKey: YQTHQUJMOFLFBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[3-(1,3-dihydroisoindol-2-yl)propyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[3-(1,3-dihydro-2H-isoindol-2-yl)propyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.882245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4357625
• LogD (pH = 7.4): 1.2977858
• Log P: 1.8531034
• 摩尔折射率: 103.4128 cm^3
• 极化性: 38.621414 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.44
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5