2-(5-methyl-1,2-oxazol-3-yl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine

• ChemBase编号: 391691
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(n(cnn1)C)Sc1oc(CN2C(c3noc(c3)C)CCCC2)cc1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C17H21N5O2S/c1-12-9-14(20-24-12)15-5-3-4-8-22(15)10-13-6-7-16(23-13)25-17-19-18-11-21(17)2/h6-7,9,11,15H,3-5,8,10H2,1-2H3
• InChIKey: OUPDLWYBNGHARF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazol-3-yl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidine
• IUPAC传统名: 1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• 别名: 2-(5-methylisoxazol-3-yl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5623907
• LogD (pH = 7.4): 2.4727795
• Log P: 2.5143082
• 摩尔折射率: 99.0394 cm^3
• 极化性: 36.775253 Å^3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.46
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 5