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

• ChemBase编号: 537786
• 分子式: C26H33N3O5S
• 平均质量: 499.62232
• 单一同位素质量: 499.21409217
• SMILES: S(=O)(=O)(c1c(onc1C)C)N(Cc1ncccc1)Cc1cc(c(OC2CCCCCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCCCCC1)CN(S(=O)(=O)c1c(C)noc1C)Cc1ccccn1
• InChI: InChI=1S/C26H33N3O5S/c1-19-26(20(2)34-28-19)35(30,31)29(18-22-10-8-9-15-27-22)17-21-13-14-24(25(16-21)32-3)33-23-11-6-4-5-7-12-23/h8-10,13-16,23H,4-7,11-12,17-18H2,1-3H3
• InChIKey: WPRPREOJBACRNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9466612
• LogD (pH = 7.4): 3.9631336
• Log P: 3.963348
• 摩尔折射率: 134.2802 cm^3
• 极化性: 52.471603 Å^3
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.21
• LOG S: -4.74
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 7