N-cyclopropyl-2-(2,4-difluorophenoxy)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 860504
• 分子式: C16H15F2NO2S
• 平均质量: 323.3576064
• 单一同位素质量: 323.07915617
• SMILES: N(C1CC1)(C(=O)COc1c(cc(cc1)F)F)Cc1cscc1
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N(C1CC1)Cc1cscc1
• InChI: InChI=1S/C16H15F2NO2S/c17-12-1-4-15(14(18)7-12)21-9-16(20)19(13-2-3-13)8-11-5-6-22-10-11/h1,4-7,10,13H,2-3,8-9H2
• InChIKey: KKIZEQBOVZXJLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(2,4-difluorophenoxy)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(2,4-difluorophenoxy)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-cyclopropyl-2-(2,4-difluorophenoxy)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.506783
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1898508
• LogD (pH = 7.4): 3.1898508
• Log P: 3.1898508
• 摩尔折射率: 79.5838 cm^3
• 极化性: 30.226238 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.82
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6