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

• ChemBase编号: 746787
• 分子式: C17H14N2OS
• 平均质量: 294.37086
• 单一同位素质量: 294.08268408
• SMILES: c1(nnc(s1)C)c1c(c2cc(C(=O)C)ccc2)cccc1
• Canonical SMILES: Cc1nnc(s1)c1ccccc1c1cccc(c1)C(=O)C
• InChI: InChI=1S/C17H14N2OS/c1-11(20)13-6-5-7-14(10-13)15-8-3-4-9-16(15)17-19-18-12(2)21-17/h3-10H,1-2H3
• InChIKey: QCOKSPBSSDBUHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.025595
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1009939
• LogD (pH = 7.4): 3.1009996
• Log P: 3.1009998
• 摩尔折射率: 96.4705 cm^3
• 极化性: 33.99197 Å^3
• 极化表面积: 42.85 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: 0
• Log P: 3.45
• LOG S: -4.29
• 极化表面积: 42.85 Å^2
• 可自由旋转的化学键: 3