N-cyclopentyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-2-(trifluoromethyl)benzamide

• ChemBase编号: 394388
• 分子式: C25H28F3NO3
• 平均质量: 447.4899296
• 单一同位素质量: 447.20212842
• SMILES: C(=O)(N(Cc1cc(OCC2(COC2)C)ccc1)C1CCCC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N(C1CCCC1)Cc1cccc(c1)OCC1(C)COC1
• InChI: InChI=1S/C25H28F3NO3/c1-24(15-31-16-24)17-32-20-10-6-7-18(13-20)14-29(19-8-2-3-9-19)23(30)21-11-4-5-12-22(21)25(26,27)28/h4-7,10-13,19H,2-3,8-9,14-17H2,1H3
• InChIKey: JVDRZEJPOIWRIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-cyclopentyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-2-(trifluoromethyl)benzamide
• 别名: N-cyclopentyl-N-{3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2930555
• LogD (pH = 7.4): 5.2930555
• Log P: 5.2930555
• 摩尔折射率: 116.5741 cm^3
• 极化性: 43.92711 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 5.56
• LOG S: -5.58
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7