1-ethyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]urea

• ChemBase编号: 862088
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: n1c(oc2c1ccc(NC(=O)N(Cc1nnc(o1)CC)CC)c2)SCC
• Canonical SMILES: CCSc1oc2c(n1)ccc(c2)NC(=O)N(Cc1nnc(o1)CC)CC
• InChI: InChI=1S/C17H21N5O3S/c1-4-14-20-21-15(25-14)10-22(5-2)16(23)18-11-7-8-12-13(9-11)24-17(19-12)26-6-3/h7-9H,4-6,10H2,1-3H3,(H,18,23)
• InChIKey: MMNVZCMWCGMUIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]urea
• IUPAC传统名: 1-ethyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]urea
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N'-[2-(ethylthio)-1,3-benzoxazol-6-yl]urea

理论计算性质

JChem

• Acid pKa: 12.747142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.196367
• LogD (pH = 7.4): 2.1963654
• Log P: 2.1963673
• 摩尔折射率: 101.7676 cm^3
• 极化性: 38.623417 Å^3
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.41
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 7