3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

• ChemBase编号: 616290
• 分子式: C16H18N6O3S
• 平均质量: 374.41752
• 单一同位素质量: 374.11610947
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)NCc2nnc(s2)CC)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCc1nnc(s1)CC)c1nnc(o1)C
• InChI: InChI=1S/C16H18N6O3S/c1-4-13-20-21-14(26-13)8-17-16(23)18-11-7-10(5-6-12(11)24-3)15-22-19-9(2)25-15/h5-7H,4,8H2,1-3H3,(H2,17,18,23)
• InChIKey: KBHNXMXSLLYVHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• IUPAC传统名: 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N'-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.794067
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.46897417
• LogD (pH = 7.4): 0.46895972
• Log P: 0.46897638
• 摩尔折射率: 109.7639 cm^3
• 极化性: 36.235737 Å^3
• 极化表面积: 115.06 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: 0.44
• LOG S: -2.31
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 6