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

• ChemBase编号: 861042
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: C(=O)(Nc1c2NC(=O)CCc2cc(c1)F)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: O=C1CCc2c(N1)c(cc(c2)F)NC(=O)N(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C20H23FN4O2/c1-12-6-7-22-16(8-12)9-13(2)25(3)20(27)23-17-11-15(21)10-14-4-5-18(26)24-19(14)17/h6-8,10-11,13H,4-5,9H2,1-3H3,(H,23,27)(H,24,26)
• InChIKey: HPGBVYJTYBOFQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.869706
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.568865
• LogD (pH = 7.4): 2.7629073
• Log P: 2.7661195
• 摩尔折射率: 103.8283 cm^3
• 极化性: 38.003548 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 2.69
• LOG S: -2.9
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4