1-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)urea

• ChemBase编号: 741734
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c12c(NC(=O)NC(C3CC3)c3nccc(c3)C)cc(cc2CCC(=O)N1)F
• Canonical SMILES: O=C(Nc1cc(F)cc2c1NC(=O)CC2)NC(c1nccc(c1)C)C1CC1
• InChI: InChI=1S/C20H21FN4O2/c1-11-6-7-22-15(8-11)18(12-2-3-12)25-20(27)23-16-10-14(21)9-13-4-5-17(26)24-19(13)16/h6-10,12,18H,2-5H2,1H3,(H,24,26)(H2,23,25,27)
• InChIKey: ANJKYILYWIERLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)urea
• IUPAC传统名: 1-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)urea
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-N'-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)urea

理论计算性质

JChem

• Acid pKa: 11.93656
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8056822
• LogD (pH = 7.4): 2.88033
• Log P: 2.8813891
• 摩尔折射率: 101.5007 cm^3
• 极化性: 37.2841 Å^3
• 极化表面积: 83.12 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: 3
• Log P: 2.86
• LOG S: -3.03
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 4