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

• ChemBase编号: 638606
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)N(Cc1nc(no1)CC(C)C)C)cc2)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)Nc1ccc2c(c1)OCC(=O)N2C)C)C
• InChI: InChI=1S/C18H23N5O4/c1-11(2)7-15-20-16(27-21-15)9-22(3)18(25)19-12-5-6-13-14(8-12)26-10-17(24)23(13)4/h5-6,8,11H,7,9-10H2,1-4H3,(H,19,25)
• InChIKey: VGQDWALBHMQQGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}urea
• IUPAC传统名: 3-methyl-1-(4-methyl-3-oxo-2H-1,4-benzoxazin-7-yl)-3-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}urea
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-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: 13.130601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7964766
• LogD (pH = 7.4): 1.7964758
• Log P: 1.7964766
• 摩尔折射率: 100.2307 cm^3
• 极化性: 36.9395 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.33
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5