1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

• ChemBase编号: 612024
• 分子式: C15H17N5O3S
• 平均质量: 347.39218
• 单一同位素质量: 347.10521043
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)NCc1nnc(s1)CC)cc2)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Nc1ccc2c(c1)oc(=O)n2CC
• InChI: InChI=1S/C15H17N5O3S/c1-3-12-18-19-13(24-12)8-16-14(21)17-9-5-6-10-11(7-9)23-15(22)20(10)4-2/h5-7H,3-4,8H2,1-2H3,(H2,16,17,21)
• InChIKey: WNUHQSPWXRZKDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.141055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.076626
• LogD (pH = 7.4): 1.076627
• Log P: 1.0766277
• 摩尔折射率: 90.9035 cm^3
• 极化性: 33.243526 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.96
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 5