N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-3-fluorobenzene-1-sulfonamide

• ChemBase编号: 770627
• 分子式: C21H24FNO3S
• 平均质量: 389.4835632
• 单一同位素质量: 389.14609285
• SMILES: S(=O)(=O)(N(C1CC1)Cc1ccc(OCC2CCC2)cc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C21H24FNO3S/c22-18-5-2-6-21(13-18)27(24,25)23(19-9-10-19)14-16-7-11-20(12-8-16)26-15-17-3-1-4-17/h2,5-8,11-13,17,19H,1,3-4,9-10,14-15H2
• InChIKey: OHUGPYKBVSRARF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-3-fluorobenzene-1-sulfonamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-3-fluorobenzenesulfonamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-3-fluorobenzenesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.426843
• LogD (pH = 7.4): 4.426843
• Log P: 4.426843
• 摩尔折射率: 103.0557 cm^3
• 极化性: 40.652054 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: 5.05
• LOG S: -4.62
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7