N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase编号: 520515
• 分子式: C22H24F3NO3S
• 平均质量: 439.4910696
• 单一同位素质量: 439.14289929
• SMILES: S(=O)(=O)(N(C1CC1)Cc1ccc(OCC2CCC2)cc1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: O=S(=O)(c1ccccc1C(F)(F)F)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C22H24F3NO3S/c23-22(24,25)20-6-1-2-7-21(20)30(27,28)26(18-10-11-18)14-16-8-12-19(13-9-16)29-15-17-4-3-5-17/h1-2,6-9,12-13,17-18H,3-5,10-11,14-15H2
• InChIKey: GXRJADTVACTOKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2-(trifluoromethyl)benzenesulfonamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-2-(trifluoromethyl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1619897
• LogD (pH = 7.4): 5.1619897
• Log P: 5.1619897
• 摩尔折射率: 108.813 cm^3
• 极化性: 42.032646 Å^3
• 极化表面积: 46.61 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: 4
• 质子供体: 0
• Log P: 5.29
• LOG S: -5.05
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7