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

• ChemBase编号: 482703
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)Nc1cc2c(N(C(=O)CO2)C)cc1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)Nc1ccc2c(c1)OCC(=O)N2C)C
• InChI: InChI=1S/C19H25N5O3/c1-5-8-24-13(3)15(12(2)22-24)10-20-19(26)21-14-6-7-16-17(9-14)27-11-18(25)23(16)4/h6-7,9H,5,8,10-11H2,1-4H3,(H2,20,21,26)
• InChIKey: WFRUPPRGCKNJSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.283457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.107183
• LogD (pH = 7.4): 1.109091
• Log P: 1.109116
• 摩尔折射率: 114.9072 cm^3
• 极化性: 38.415413 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: 2.19
• LOG S: -3.78
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5