1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine

• ChemBase编号: 769740
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(C(=O)N2C(c3noc(c3)C)CCCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C20H22N2O3/c1-12-7-8-15-14(3)19(24-18(15)10-12)20(23)22-9-5-4-6-17(22)16-11-13(2)25-21-16/h7-8,10-11,17H,4-6,9H2,1-3H3
• InChIKey: MMQGUYCEMVNJHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• IUPAC传统名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• 别名: 1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-2-(5-methyl-3-isoxazolyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8095787
• LogD (pH = 7.4): 3.8095796
• Log P: 3.8095796
• 摩尔折射率: 96.3002 cm^3
• 极化性: 36.88738 Å^3
• 极化表面积: 59.48 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.66
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 2