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

• ChemBase编号: 637165
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: N1(c2cc(NC(=O)NC(c3n(ncc3)C)COC)ccc2OCC1=O)CC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1ccc2c(c1)N(CC)C(=O)CO2
• InChI: InChI=1S/C18H23N5O4/c1-4-23-15-9-12(5-6-16(15)27-11-17(23)24)20-18(25)21-13(10-26-3)14-7-8-19-22(14)2/h5-9,13H,4,10-11H2,1-3H3,(H2,20,21,25)
• InChIKey: AYZZCMYFYPTCJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.778271
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18835407
• LogD (pH = 7.4): 0.18845329
• Log P: 0.18845472
• 摩尔折射率: 111.2332 cm^3
• 极化性: 37.4619 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.44
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 6