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

• ChemBase编号: 637862
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: N1(C(=O)C(Oc2c1cc(NC(=O)NCCn1nc(c(c1C)CC)C)cc2)C)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)Nc1ccc2c(c1)N(C)C(=O)C(O2)C
• InChI: InChI=1S/C20H27N5O3/c1-6-16-12(2)23-25(13(16)3)10-9-21-20(27)22-15-7-8-18-17(11-15)24(5)19(26)14(4)28-18/h7-8,11,14H,6,9-10H2,1-5H3,(H2,21,22,27)
• InChIKey: QPXMKUQITCSTGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.84897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8312542
• LogD (pH = 7.4): 1.8337555
• Log P: 1.8337877
• 摩尔折射率: 119.2471 cm^3
• 极化性: 40.255062 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: 2.88
• LOG S: -4.47
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5