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

• ChemBase编号: 486208
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: N1(C(=O)C(Oc2c1ccc(NC(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C)c2)C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)Nc1ccc2c(c1)OC(C(=O)N2C)C
• InChI: InChI=1S/C20H27N5O3/c1-12-18(26)25(6)15-8-7-13(9-16(15)28-12)21-19(27)24(5)11-14-10-17(23-22-14)20(2,3)4/h7-10,12H,11H2,1-6H3,(H,21,27)(H,22,23)
• InChIKey: DJXMRXVKLYBIKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.119435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.417964
• LogD (pH = 7.4): 2.418518
• Log P: 2.418526
• 摩尔折射率: 108.2394 cm^3
• 极化性: 40.405132 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.21
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4