3-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea

• ChemBase编号: 392958
• 分子式: C18H21N5O5
• 平均质量: 387.38984
• 单一同位素质量: 387.1542688
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)NCCc1nc(on1)C1OCCC1)cc2)CC
• Canonical SMILES: CCn1c(=O)oc2c1ccc(c2)NC(=O)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H21N5O5/c1-2-23-12-6-5-11(10-14(12)27-18(23)25)20-17(24)19-8-7-15-21-16(28-22-15)13-4-3-9-26-13/h5-6,10,13H,2-4,7-9H2,1H3,(H2,19,20,24)
• InChIKey: MLSMJZYYQLQRDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea
• IUPAC传统名: 3-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-1-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea
• 别名: N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-N'-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.18323
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4486042
• LogD (pH = 7.4): 1.4486035
• Log P: 1.4486042
• 摩尔折射率: 100.1843 cm^3
• 极化性: 37.03657 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: 0.49
• LOG S: -2.44
• 极化表面积: 124.42 Å^2
• 可自由旋转的化学键: 6