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

• ChemBase编号: 652515
• 分子式: C17H21N5O5
• 平均质量: 375.37914
• 单一同位素质量: 375.1542688
• SMILES: N1(C(=O)C(Oc2c1ccc(c2)NC(=O)NCCc1nc(no1)COC)C)C
• Canonical SMILES: COCc1noc(n1)CCNC(=O)Nc1ccc2c(c1)OC(C(=O)N2C)C
• InChI: InChI=1S/C17H21N5O5/c1-10-16(23)22(2)12-5-4-11(8-13(12)26-10)19-17(24)18-7-6-15-20-14(9-25-3)21-27-15/h4-5,8,10H,6-7,9H2,1-3H3,(H2,18,19,24)
• InChIKey: UJCZXRKKNIXFBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.310472
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6694561
• LogD (pH = 7.4): 0.66945565
• Log P: 0.6694561
• 摩尔折射率: 97.2042 cm^3
• 极化性: 35.928078 Å^3
• 极化表面积: 118.82 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: 7
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.51
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 6