N-methyl-5-(oxolan-2-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}thiophene-2-carboxamide

• ChemBase编号: 536395
• 分子式: C18H18F3NO2S
• 平均质量: 369.4012296
• 单一同位素质量: 369.10103448
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCO1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3NO2S/c1-22(11-12-4-2-5-13(10-12)18(19,20)21)17(23)16-8-7-15(25-16)14-6-3-9-24-14/h2,4-5,7-8,10,14H,3,6,9,11H2,1H3
• InChIKey: PVQRPOQVAGXJPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(oxolan-2-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-methyl-5-(oxolan-2-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}thiophene-2-carboxamide
• 别名: N-methyl-5-(tetrahydro-2-furanyl)-N-[3-(trifluoromethyl)benzyl]-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.260222
• LogD (pH = 7.4): 4.260222
• Log P: 4.260222
• 摩尔折射率: 90.9684 cm^3
• 极化性: 33.565872 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.51
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5