2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-(thian-4-yl)acetamide

• ChemBase编号: 567461
• 分子式: C16H23FN2OS
• 平均质量: 310.4300232
• 单一同位素质量: 310.15151259
• SMILES: C(=O)(N(C1CCSCC1)C)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N(C1CCSCC1)C)N(C)C
• InChI: InChI=1S/C16H23FN2OS/c1-18(2)15(12-4-6-13(17)7-5-12)16(20)19(3)14-8-10-21-11-9-14/h4-7,14-15H,8-11H2,1-3H3
• InChIKey: UHWGBEFQVNNAMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-(thian-4-yl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-(thian-4-yl)acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-(tetrahydro-2H-thiopyran-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.67307
• LogD (pH = 7.4): 2.0767915
• Log P: 2.2403538
• 摩尔折射率: 86.7157 cm^3
• 极化性: 33.459713 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.54
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4