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

• ChemBase编号: 454349
• 分子式: C21H23F2NO3S
• 平均质量: 407.4740264
• 单一同位素质量: 407.13667104
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)F)N(C1CC1)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: Fc1ccc(c(c1)F)S(=O)(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C21H23F2NO3S/c22-17-6-11-21(20(23)12-17)28(25,26)24(18-7-8-18)13-15-4-9-19(10-5-15)27-14-16-2-1-3-16/h4-6,9-12,16,18H,1-3,7-8,13-14H2
• InChIKey: SIMRLRMQHKMXGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.569545
• LogD (pH = 7.4): 4.569545
• Log P: 4.569545
• 摩尔折射率: 103.2721 cm^3
• 极化性: 40.36735 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.19
• LOG S: -4.68
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7