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

• ChemBase编号: 591547
• 分子式: C23H29NO5S
• 平均质量: 431.54506
• 单一同位素质量: 431.17664403
• SMILES: S(=O)(=O)(N(C1CC1)Cc1ccc(OCC2CCC2)cc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C23H29NO5S/c1-27-22-13-12-21(14-23(22)28-2)30(25,26)24(19-8-9-19)15-17-6-10-20(11-7-17)29-16-18-4-3-5-18/h6-7,10-14,18-19H,3-5,8-9,15-16H2,1-2H3
• InChIKey: CKRPMTYXENOFBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9687984
• LogD (pH = 7.4): 3.9687984
• Log P: 3.9687984
• 摩尔折射率: 115.7657 cm^3
• 极化性: 46.029366 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.77
• LOG S: -3.8
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 7