1-butyl-3-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 684147
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c12c(OCC(=O)N1)c(cc(NC(=O)N(Cc1cnccc1)CCCC)c2)F
• Canonical SMILES: CCCCN(C(=O)Nc1cc(F)c2c(c1)NC(=O)CO2)Cc1cccnc1
• InChI: InChI=1S/C19H21FN4O3/c1-2-3-7-24(11-13-5-4-6-21-10-13)19(26)22-14-8-15(20)18-16(9-14)23-17(25)12-27-18/h4-6,8-10H,2-3,7,11-12H2,1H3,(H,22,26)(H,23,25)
• InChIKey: YPYUQPDNLIGRDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-3-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-(pyridin-3-ylmethyl)urea
• IUPAC传统名: 1-butyl-3-(8-fluoro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-1-(pyridin-3-ylmethyl)urea
• 别名: N-butyl-N'-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-(pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.255593
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0073023
• LogD (pH = 7.4): 2.078466
• Log P: 2.0795326
• 摩尔折射率: 100.7039 cm^3
• 极化性: 36.95738 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -2.67
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6