N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-5-fluoro-2-methylbenzene-1-sulfonamide

• ChemBase编号: 537204
• 分子式: C22H26FNO3S
• 平均质量: 403.5101432
• 单一同位素质量: 403.16174292
• SMILES: S(=O)(=O)(N(C1CC1)Cc1ccc(OCC2CCC2)cc1)c1cc(ccc1C)F
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1)F
• InChI: InChI=1S/C22H26FNO3S/c1-16-5-8-19(23)13-22(16)28(25,26)24(20-9-10-20)14-17-6-11-21(12-7-17)27-15-18-3-2-4-18/h5-8,11-13,18,20H,2-4,9-10,14-15H2,1H3
• InChIKey: VLXBQAMOMDMMLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-5-fluoro-2-methylbenzene-1-sulfonamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-5-fluoro-2-methylbenzenesulfonamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-5-fluoro-2-methylbenzenesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.940264
• LogD (pH = 7.4): 4.940264
• Log P: 4.940264
• 摩尔折射率: 108.0969 cm^3
• 极化性: 42.414898 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: 5.55
• LOG S: -4.13
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7