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

• ChemBase编号: 648323
• 分子式: C22H27NO3S
• 平均质量: 385.51968
• 单一同位素质量: 385.17116473
• SMILES: S(=O)(=O)(N(C1CC1)Cc1ccc(OCC2CCC2)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C22H27NO3S/c1-17-5-13-22(14-6-17)27(24,25)23(20-9-10-20)15-18-7-11-21(12-8-18)26-16-19-3-2-4-19/h5-8,11-14,19-20H,2-4,9-10,15-16H2,1H3
• InChIKey: NMPMLVKXVBZVGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7975626
• LogD (pH = 7.4): 4.7975626
• Log P: 4.7975626
• 摩尔折射率: 107.8805 cm^3
• 极化性: 42.745277 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: 5.4
• LOG S: -4.84
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7