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

• ChemBase编号: 637507
• 分子式: C17H20ClN5O3
• 平均质量: 377.8254
• 单一同位素质量: 377.12546721
• SMILES: c12c(OCC(=O)N1)c(cc(NC(=O)N(Cc1cn(nc1)CC)CC)c2)Cl
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)Nc1cc(Cl)c2c(c1)NC(=O)CO2)CC
• InChI: InChI=1S/C17H20ClN5O3/c1-3-22(8-11-7-19-23(4-2)9-11)17(25)20-12-5-13(18)16-14(6-12)21-15(24)10-26-16/h5-7,9H,3-4,8,10H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: HQGXRSSUAHLYGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.356193
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.576049
• LogD (pH = 7.4): 1.576078
• Log P: 1.5761247
• 摩尔折射率: 111.9762 cm^3
• 极化性: 36.846767 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 1.88
• LOG S: -3.56
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5