2-(5-methyl-1,2-oxazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine

• ChemBase编号: 848577
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(C(=O)N2C(c3noc(c3)C)CCCC2)sc2c(c1)CCCC2
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C18H22N2O2S/c1-12-10-14(19-22-12)15-7-4-5-9-20(15)18(21)17-11-13-6-2-3-8-16(13)23-17/h10-11,15H,2-9H2,1H3
• InChIKey: LAGXOMQIHMJPHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine
• IUPAC传统名: 2-(5-methyl-1,2-oxazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine
• 别名: 2-(5-methyl-3-isoxazolyl)-1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.201186
• LogD (pH = 7.4): 4.2011876
• Log P: 4.2011876
• 摩尔折射率: 91.8094 cm^3
• 极化性: 34.149952 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.45
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2