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

• ChemBase编号: 478956
• 分子式: C15H16FN5OS2
• 平均质量: 365.4488432
• 单一同位素质量: 365.07803038
• SMILES: s1c(nnc1C)SCC(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCN(C(=O)CSc1nnc(s1)C)C
• InChI: InChI=1S/C15H16FN5OS2/c1-9-19-20-15(24-9)23-8-14(22)21(2)6-5-13-17-11-4-3-10(16)7-12(11)18-13/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)
• InChIKey: NEXFFLKWMZMTJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.882206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2244414
• LogD (pH = 7.4): 1.4505773
• Log P: 1.4544951
• 摩尔折射率: 93.6758 cm^3
• 极化性: 36.119884 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.97
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6