N-(1-cycloheptylpiperidin-3-yl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide

• ChemBase编号: 522382
• 分子式: C17H29N3O3S
• 平均质量: 355.49546
• 单一同位素质量: 355.1929628
• SMILES: S(=O)(=O)(c1c(onc1C)C)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)NC1CCCN(C1)C1CCCCCC1)C
• InChI: InChI=1S/C17H29N3O3S/c1-13-17(14(2)23-18-13)24(21,22)19-15-8-7-11-20(12-15)16-9-5-3-4-6-10-16/h15-16,19H,3-12H2,1-2H3
• InChIKey: IEUOWOVFXYNBMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-3,5-dimethyl-4-isoxazolesulfonamide

理论计算性质

JChem

• Acid pKa: 8.572161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4671356
• LogD (pH = 7.4): 1.2745247
• Log P: 1.6549382
• 摩尔折射率: 95.1413 cm^3
• 极化性: 37.321888 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.36
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3