N-cyclopropyl-N-({3-[(2-fluorophenyl)methoxy]phenyl}methyl)-5-methylthiophene-2-carboxamide

• ChemBase编号: 642062
• 分子式: C23H22FNO2S
• 平均质量: 395.4896832
• 单一同位素质量: 395.13552817
• SMILES: C(=O)(c1sc(cc1)C)N(C1CC1)Cc1cc(OCc2c(F)cccc2)ccc1
• Canonical SMILES: Cc1ccc(s1)C(=O)N(C1CC1)Cc1cccc(c1)OCc1ccccc1F
• InChI: InChI=1S/C23H22FNO2S/c1-16-9-12-22(28-16)23(26)25(19-10-11-19)14-17-5-4-7-20(13-17)27-15-18-6-2-3-8-21(18)24/h2-9,12-13,19H,10-11,14-15H2,1H3
• InChIKey: AULNAVNXFVUKHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({3-[(2-fluorophenyl)methoxy]phenyl}methyl)-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({3-[(2-fluorophenyl)methoxy]phenyl}methyl)-5-methylthiophene-2-carboxamide
• 别名: N-cyclopropyl-N-{3-[(2-fluorobenzyl)oxy]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): 5.7295218
• LogD (pH = 7.4): 5.7295218
• Log P: 5.7295218
• 摩尔折射率: 109.992 cm^3
• 极化性: 41.583313 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.25
• LOG S: -6.66
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7