N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 733355
• 分子式: C15H16ClN5OS2
• 平均质量: 381.90344
• 单一同位素质量: 381.04847984
• SMILES: s1c(nnc1C)SCC(=O)NCCCc1nc2c([nH]1)ccc(c2)Cl
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C15H16ClN5OS2/c1-9-20-21-15(24-9)23-8-14(22)17-6-2-3-13-18-11-5-4-10(16)7-12(11)19-13/h4-5,7H,2-3,6,8H2,1H3,(H,17,22)(H,18,19)
• InChIKey: PATNPTZKSSQEJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[3-(5-chloro-1H-1,3-benzodiazol-2-yl)propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[3-(5-chloro-1H-benzimidazol-2-yl)propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 11.73148
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8206598
• LogD (pH = 7.4): 1.9783318
• Log P: 1.980823
• 摩尔折射率: 98.1225 cm^3
• 极化性: 38.3144 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.54
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7