3-cyclopropyl-1-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 320680
• 分子式: C19H22FN5O3
• 平均质量: 387.4080832
• 单一同位素质量: 387.17066781
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Nc1cc2c(OCC(=O)N2)c(c1)F)C1CC1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2F)NC(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H22FN5O3/c1-10-14(11(2)24(3)23-10)8-25(13-4-5-13)19(27)21-12-6-15(20)18-16(7-12)22-17(26)9-28-18/h6-7,13H,4-5,8-9H2,1-3H3,(H,21,27)(H,22,26)
• InChIKey: XJVVPVOODFTWEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 3-cyclopropyl-1-(8-fluoro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-3-[(trimethylpyrazol-4-yl)methyl]urea
• 别名: N-cyclopropyl-N'-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.255261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1955913
• LogD (pH = 7.4): 1.1975783
• Log P: 1.197662
• 摩尔折射率: 114.843 cm^3
• 极化性: 37.437866 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 1.53
• LOG S: -3.33
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4