3-[1-(2,5-difluorophenyl)cyclopropyl]-1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase编号: 531505
• 分子式: C20H19F2N3O3
• 平均质量: 387.3799664
• 单一同位素质量: 387.13944792
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)Nc2cc3N(C(=O)COc3cc2)CC)CC1
• Canonical SMILES: CCN1C(=O)COc2c1cc(cc2)NC(=O)NC1(CC1)c1cc(F)ccc1F
• InChI: InChI=1S/C20H19F2N3O3/c1-2-25-16-10-13(4-6-17(16)28-11-18(25)26)23-19(27)24-20(7-8-20)14-9-12(21)3-5-15(14)22/h3-6,9-10H,2,7-8,11H2,1H3,(H2,23,24,27)
• InChIKey: UDLSIIDEEAADEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,5-difluorophenyl)cyclopropyl]-1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC传统名: 3-[1-(2,5-difluorophenyl)cyclopropyl]-1-(4-ethyl-3-oxo-2H-1,4-benzoxazin-6-yl)urea
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-N'-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.779526
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5025392
• LogD (pH = 7.4): 2.502539
• Log P: 2.5025392
• 摩尔折射率: 99.2722 cm^3
• 极化性: 36.846 Å^3
• 极化表面积: 70.67 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: 2.9
• LOG S: -4.5
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4