N-cyclopropyl-2-fluoro-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide

• ChemBase编号: 573979
• 分子式: C23H22FNO2S
• 平均质量: 395.4896832
• 单一同位素质量: 395.13552817
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCCc2cscc2)ccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C(=O)N(C1CC1)Cc1cccc(c1)OCCc1ccsc1
• InChI: InChI=1S/C23H22FNO2S/c24-22-7-2-1-6-21(22)23(26)25(19-8-9-19)15-18-4-3-5-20(14-18)27-12-10-17-11-13-28-16-17/h1-7,11,13-14,16,19H,8-10,12,15H2
• InChIKey: MSAUHCBANXDOOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-fluoro-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC传统名: N-cyclopropyl-2-fluoro-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)benzamide
• 别名: N-cyclopropyl-2-fluoro-N-{3-[2-(3-thienyl)ethoxy]benzyl}benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.239883
• LogD (pH = 7.4): 5.239883
• Log P: 5.239883
• 摩尔折射率: 109.9066 cm^3
• 极化性: 41.568794 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: 5.03
• LOG S: -6.17
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8