N-{1-[2-(4-fluorophenyl)azetidin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide

• ChemBase编号: 775331
• 分子式: C18H19FN2O2S
• 平均质量: 346.4190632
• 单一同位素质量: 346.11512708
• SMILES: N1(C(=O)C(NC(=O)c2sccc2)(C)C)C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C18H19FN2O2S/c1-18(2,20-16(22)15-4-3-11-24-15)17(23)21-10-9-14(21)12-5-7-13(19)8-6-12/h3-8,11,14H,9-10H2,1-2H3,(H,20,22)
• InChIKey: KWONYSQUBSWPLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)azetidin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)azetidin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• 别名: N-{2-[2-(4-fluorophenyl)azetidin-1-yl]-1,1-dimethyl-2-oxoethyl}thiophene-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.324635
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8957434
• LogD (pH = 7.4): 2.8957434
• Log P: 2.8957434
• 摩尔折射率: 91.226 cm^3
• 极化性: 34.503872 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.69
• LOG S: -4.02
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4