3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase编号: 583678
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)NCCc1c([nH]nc1C)C)cc2)CC
• Canonical SMILES: CCN1C(=O)COc2c1ccc(c2)NC(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H23N5O3/c1-4-23-15-6-5-13(9-16(15)26-10-17(23)24)20-18(25)19-8-7-14-11(2)21-22-12(14)3/h5-6,9H,4,7-8,10H2,1-3H3,(H,21,22)(H2,19,20,25)
• InChIKey: XYXCPOGFUXFIQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC传统名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(4-ethyl-3-oxo-2H-1,4-benzoxazin-7-yl)urea
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N'-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

理论计算性质

JChem

• Acid pKa: 13.301418
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7481855
• LogD (pH = 7.4): 0.7515353
• Log P: 0.7515787
• 摩尔折射率: 99.9222 cm^3
• 极化性: 36.661434 Å^3
• 极化表面积: 99.35 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: 3
• Log P: 2.22
• LOG S: -3.7
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5