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

• ChemBase编号: 385828
• 分子式: C23H22FNO2S
• 平均质量: 395.4896832
• 单一同位素质量: 395.13552817
• SMILES: C(=O)(c1c(ccs1)C)N(C1CC1)Cc1cc(OCc2c(F)cccc2)ccc1
• Canonical SMILES: Fc1ccccc1COc1cccc(c1)CN(C(=O)c1sccc1C)C1CC1
• InChI: InChI=1S/C23H22FNO2S/c1-16-11-12-28-22(16)23(26)25(19-9-10-19)14-17-5-4-7-20(13-17)27-15-18-6-2-3-8-21(18)24/h2-8,11-13,19H,9-10,14-15H2,1H3
• InChIKey: GCFDGYYEZXNQEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({3-[(2-fluorophenyl)methoxy]phenyl}methyl)-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({3-[(2-fluorophenyl)methoxy]phenyl}methyl)-3-methylthiophene-2-carboxamide
• 别名: N-cyclopropyl-N-{3-[(2-fluorobenzyl)oxy]benzyl}-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.5970826
• LogD (pH = 7.4): 5.5970826
• Log P: 5.5970826
• 摩尔折射率: 109.9769 cm^3
• 极化性: 41.579624 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: -6.42
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7