N-{3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl}acetamide

• ChemBase编号: 711436
• 分子式: C17H15N3OS
• 平均质量: 309.3855
• 单一同位素质量: 309.09358312
• SMILES: c1(nnc(s1)C)c1c(c2cc(NC(=O)C)ccc2)cccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1ccccc1c1nnc(s1)C
• InChI: InChI=1S/C17H15N3OS/c1-11(21)18-14-7-5-6-13(10-14)15-8-3-4-9-16(15)17-20-19-12(2)22-17/h3-10H,1-2H3,(H,18,21)
• InChIKey: URYIYCLXMCYYSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl}acetamide
• IUPAC传统名: N-{3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl}acetamide
• 别名: N-[2'-(5-methyl-1,3,4-thiadiazol-2-yl)biphenyl-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.204636
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7810566
• LogD (pH = 7.4): 2.7810624
• Log P: 2.7810626
• 摩尔折射率: 100.9307 cm^3
• 极化性: 35.12021 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.91
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3