N-cyclopropyl-N-({4-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-5-methylthiophene-2-carboxamide

• ChemBase编号: 365034
• 分子式: C24H24FNO2S
• 平均质量: 409.5162632
• 单一同位素质量: 409.15117823
• SMILES: C(=O)(c1sc(cc1)C)N(C1CC1)Cc1ccc(cc1)OCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1ccc(cc1)CN(C(=O)c1ccc(s1)C)C1CC1
• InChI: InChI=1S/C24H24FNO2S/c1-17-2-13-23(29-17)24(27)26(21-9-10-21)16-19-5-11-22(12-6-19)28-15-14-18-3-7-20(25)8-4-18/h2-8,11-13,21H,9-10,14-16H2,1H3
• InChIKey: ZSICTLQHRQQTKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({4-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({4-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-5-methylthiophene-2-carboxamide
• 别名: N-cyclopropyl-N-{4-[2-(4-fluorophenyl)ethoxy]benzyl}-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.018183
• LogD (pH = 7.4): 6.018183
• Log P: 6.018183
• 摩尔折射率: 114.747 cm^3
• 极化性: 43.349884 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.58
• LOG S: -7.05
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8