2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

• ChemBase编号: 431663
• 分子式: C17H22FN3OS
• 平均质量: 335.4394832
• 单一同位素质量: 335.14676156
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N(CCc1scnc1C)C)C
• InChI: InChI=1S/C17H22FN3OS/c1-12-15(23-11-19-12)9-10-21(4)17(22)16(20(2)3)13-7-5-6-8-14(13)18/h5-8,11,16H,9-10H2,1-4H3
• InChIKey: TVHVPORIPSVUPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4503478
• LogD (pH = 7.4): 2.289402
• Log P: 2.3234303
• 摩尔折射率: 91.3246 cm^3
• 极化性: 34.75047 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.54
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6