1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]urea

• ChemBase编号: 678017
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: c12c(NC(=O)NCC(N3CCCC3)c3occc3)cc(cc2CCC(=O)N1)F
• Canonical SMILES: O=C(Nc1cc(F)cc2c1NC(=O)CC2)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C20H23FN4O3/c21-14-10-13-5-6-18(26)24-19(13)15(11-14)23-20(27)22-12-16(17-4-3-9-28-17)25-7-1-2-8-25/h3-4,9-11,16H,1-2,5-8,12H2,(H,24,26)(H2,22,23,27)
• InChIKey: UGWIZYHVBLJSOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.97033
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.2910118
• LogD (pH = 7.4): 1.4547392
• Log P: 2.0560906
• 摩尔折射率: 105.0725 cm^3
• 极化性: 38.524345 Å^3
• 极化表面积: 86.61 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: 4
• 质子供体: 3
• Log P: 2.93
• LOG S: -4.52
• 极化表面积: 86.61 Å^2
• 可自由旋转的化学键: 5