N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-2-(trifluoromethyl)benzamide

• ChemBase编号: 348219
• 分子式: C24H25F3N2O2S
• 平均质量: 462.5277096
• 单一同位素质量: 462.15888371
• SMILES: C(c1c(C(=O)NCC(Oc2cc(CN(Cc3cscc3)C)ccc2)C)cccc1)(F)(F)F
• Canonical SMILES: CC(Oc1cccc(c1)CN(Cc1ccsc1)C)CNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H25F3N2O2S/c1-17(13-28-23(30)21-8-3-4-9-22(21)24(25,26)27)31-20-7-5-6-18(12-20)14-29(2)15-19-10-11-32-16-19/h3-12,16-17H,13-15H2,1-2H3,(H,28,30)
• InChIKey: DHJJDGNXWWASKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-2-(trifluoromethyl)benzamide
• 别名: N-[2-(3-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)propyl]-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.138941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8574927
• LogD (pH = 7.4): 4.630233
• Log P: 5.4323473
• 摩尔折射率: 121.2389 cm^3
• 极化性: 45.244553 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.89
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9