N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide

• ChemBase编号: 733237
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: S(=O)(=O)(c1c(onc1C)C)N(C1CC1)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1)C
• InChI: InChI=1S/C20H26N2O4S/c1-14-20(15(2)26-21-14)27(23,24)22(18-8-9-18)12-16-6-10-19(11-7-16)25-13-17-4-3-5-17/h6-7,10-11,17-18H,3-5,8-9,12-13H2,1-2H3
• InChIKey: NHCCETKHYWNQQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-3,5-dimethyl-4-isoxazolesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9796157
• LogD (pH = 7.4): 2.9796178
• Log P: 2.9796178
• 摩尔折射率: 104.0225 cm^3
• 极化性: 40.537067 Å^3
• 极化表面积: 72.64 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: 6
• 质子供体: 0
• Log P: 3.69
• LOG S: -3.57
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7