N-cyclopropyl-N-{[3-(oxolan-2-ylmethoxy)phenyl]methyl}-2-(trifluoromethyl)benzamide

• ChemBase编号: 385422
• 分子式: C23H24F3NO3
• 平均质量: 419.4367696
• 单一同位素质量: 419.17082829
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCC2OCCC2)ccc1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N(C1CC1)Cc1cccc(c1)OCC1CCCO1
• InChI: InChI=1S/C23H24F3NO3/c24-23(25,26)21-9-2-1-8-20(21)22(28)27(17-10-11-17)14-16-5-3-6-18(13-16)30-15-19-7-4-12-29-19/h1-3,5-6,8-9,13,17,19H,4,7,10-12,14-15H2
• InChIKey: IVMRWXIDRKVQQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[3-(oxolan-2-ylmethoxy)phenyl]methyl}-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-cyclopropyl-N-{[3-(oxolan-2-ylmethoxy)phenyl]methyl}-2-(trifluoromethyl)benzamide
• 别名: N-cyclopropyl-N-[3-(tetrahydro-2-furanylmethoxy)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): 4.600042
• LogD (pH = 7.4): 4.6000423
• Log P: 4.6000423
• 摩尔折射率: 107.4452 cm^3
• 极化性: 40.27427 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.44
• LOG S: -5.31
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7