3,5-dichloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-4-methylbenzamide

• ChemBase编号: 758163
• 分子式: C13H13Cl2N3OS
• 平均质量: 330.23282
• 单一同位素质量: 329.01563841
• SMILES: n1nc(sc1CNC(=O)c1cc(c(c(c1)Cl)C)Cl)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C13H13Cl2N3OS/c1-3-11-17-18-12(20-11)6-16-13(19)8-4-9(14)7(2)10(15)5-8/h4-5H,3,6H2,1-2H3,(H,16,19)
• InChIKey: VHKPPUOFPHSJSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-4-methylbenzamide
• IUPAC传统名: 3,5-dichloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-4-methylbenzamide
• 别名: 3,5-dichloro-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.102562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.165357
• LogD (pH = 7.4): 3.165359
• Log P: 3.1653593
• 摩尔折射率: 83.0223 cm^3
• 极化性: 30.749866 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.61
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4