3-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-methylurea

• ChemBase编号: 550139
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(CN(C(=O)Nc2cc3c(N(C(=O)CO3)CC)cc2)C)c(onc1C)C
• Canonical SMILES: CCN1C(=O)COc2c1ccc(c2)NC(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C18H22N4O4/c1-5-22-15-7-6-13(8-16(15)25-10-17(22)23)19-18(24)21(4)9-14-11(2)20-26-12(14)3/h6-8H,5,9-10H2,1-4H3,(H,19,24)
• InChIKey: SQGYHWMMGLOFEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.145062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7469124
• LogD (pH = 7.4): 0.74695367
• Log P: 0.7469549
• 摩尔折射率: 97.8185 cm^3
• 极化性: 35.867184 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.19
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4