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

• ChemBase编号: 382584
• 分子式: C23H32N2O5S
• 平均质量: 448.57558
• 单一同位素质量: 448.20319313
• SMILES: S(=O)(=O)(c1c(onc1C)C)N(C1CC1)Cc1cc(OC2CCCCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCCCCC1)CN(S(=O)(=O)c1c(C)noc1C)C1CC1
• InChI: InChI=1S/C23H32N2O5S/c1-16-23(17(2)30-24-16)31(26,27)25(19-11-12-19)15-18-10-13-21(28-3)22(14-18)29-20-8-6-4-5-7-9-20/h10,13-14,19-20H,4-9,11-12,15H2,1-3H3
• InChIKey: AHKPCGTZIZFFHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8406377
• LogD (pH = 7.4): 3.8406398
• Log P: 3.8406398
• 摩尔折射率: 119.5579 cm^3
• 极化性: 46.745686 Å^3
• 极化表面积: 81.87 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: 7
• 质子供体: 0
• Log P: 4.49
• LOG S: -3.46
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 6