1-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase编号: 744801
• 分子式: C14H16FN5O4
• 平均质量: 337.3063432
• 单一同位素质量: 337.11863224
• SMILES: c12c(OCC(=O)N1)c(cc(c2)NC(=O)NCCN1C(=O)NCC1)F
• Canonical SMILES: O=C(Nc1cc(F)c2c(c1)NC(=O)CO2)NCCN1CCNC1=O
• InChI: InChI=1S/C14H16FN5O4/c15-9-5-8(6-10-12(9)24-7-11(21)19-10)18-13(22)16-1-3-20-4-2-17-14(20)23/h5-6H,1-4,7H2,(H,17,23)(H,19,21)(H2,16,18,22)
• InChIKey: SFJUIVYMQCJOGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.251079
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.0106995
• LogD (pH = 7.4): -1.0107569
• Log P: -1.0106988
• 摩尔折射率: 83.3726 cm^3
• 极化性: 30.096554 Å^3
• 极化表面积: 111.8 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: 4
• 质子供体: 4
• Log P: 0.24
• LOG S: -3.17
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 4