2-(5-fluoro-2-methylphenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide

• ChemBase编号: 639965
• 分子式: C14H16FN3OS
• 平均质量: 293.3597432
• 单一同位素质量: 293.09981137
• SMILES: c1(c(nns1)C)CN(C(=O)Cc1c(ccc(c1)F)C)C
• Canonical SMILES: Fc1ccc(c(c1)CC(=O)N(Cc1snnc1C)C)C
• InChI: InChI=1S/C14H16FN3OS/c1-9-4-5-12(15)6-11(9)7-14(19)18(3)8-13-10(2)16-17-20-13/h4-6H,7-8H2,1-3H3
• InChIKey: ANNWWEAFQFBDNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide
• 别名: 2-(5-fluoro-2-methylphenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4845464
• LogD (pH = 7.4): 2.4845474
• Log P: 2.4845474
• 摩尔折射率: 77.525 cm^3
• 极化性: 28.67216 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.31
• LOG S: -3.31
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4