1-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)urea

• ChemBase编号: 716024
• 分子式: C15H17N5O5
• 平均质量: 347.32598
• 单一同位素质量: 347.12296867
• SMILES: c1(=O)n(c2c(o1)ccc(c2)NC(=O)NCc1nc(on1)CCOC)C
• Canonical SMILES: COCCc1onc(n1)CNC(=O)Nc1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C15H17N5O5/c1-20-10-7-9(3-4-11(10)24-15(20)22)17-14(21)16-8-12-18-13(25-19-12)5-6-23-2/h3-4,7H,5-6,8H2,1-2H3,(H2,16,17,21)
• InChIKey: VMHSCXZKZHIVNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)urea
• IUPAC传统名: 1-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)urea
• 别名: N-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-N'-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.519829
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.54903495
• LogD (pH = 7.4): 0.54903466
• Log P: 0.54903495
• 摩尔折射率: 88.1494 cm^3
• 极化性: 32.20663 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: 0.12
• LOG S: -3.15
• 极化表面积: 124.42 Å^2
• 可自由旋转的化学键: 6