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

• ChemBase编号: 319733
• 分子式: C22H31N3O4S
• 平均质量: 433.56424
• 单一同位素质量: 433.20352749
• SMILES: S(=O)(=O)(c1c(onc1C)C)N(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1)C
• InChI: InChI=1S/C22H31N3O4S/c1-17-22(18(2)29-23-17)30(26,27)25(20-9-10-20)16-19-7-6-8-21(15-19)28-14-13-24-11-4-3-5-12-24/h6-8,15,20H,3-5,9-14,16H2,1-2H3
• InChIKey: JMAIXRUNCLZXHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4939904
• LogD (pH = 7.4): 1.1635298
• Log P: 2.6234827
• 摩尔折射率: 117.6406 cm^3
• 极化性: 45.73762 Å^3
• 极化表面积: 75.88 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: 7
• 质子供体: 0
• Log P: 3.51
• LOG S: -2.27
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 8