3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)urea

• ChemBase编号: 670910
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c12C(=O)CC(Oc1ccc(NC(=O)NCc1nnc(o1)CC)c2)(CC)C
• Canonical SMILES: CCc1nnc(o1)CNC(=O)Nc1ccc2c(c1)C(=O)CC(O2)(C)CC
• InChI: InChI=1S/C18H22N4O4/c1-4-15-21-22-16(25-15)10-19-17(24)20-11-6-7-14-12(8-11)13(23)9-18(3,5-2)26-14/h6-8H,4-5,9-10H2,1-3H3,(H2,19,20,24)
• InChIKey: UNWSJMXCQLLTKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)urea
• IUPAC传统名: 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-ethyl-2-methyl-4-oxo-3H-1-benzopyran-6-yl)urea
• 别名: N-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-chromen-6-yl)-N'-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.754212
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2617587
• LogD (pH = 7.4): 1.2617584
• Log P: 1.2617587
• 摩尔折射率: 97.0145 cm^3
• 极化性: 35.77549 Å^3
• 极化表面积: 106.35 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: 2
• Log P: 2.75
• LOG S: -4.16
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 5