1-(furan-2-ylmethyl)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 743496
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1oc(cc1CNC(=O)C1CN(Cc2occc2)CCC1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)C1CCCN(C1)Cc1ccco1)C
• InChI: InChI=1S/C19H27N3O3/c1-14(2)9-18-10-16(21-25-18)11-20-19(23)15-5-3-7-22(12-15)13-17-6-4-8-24-17/h4,6,8,10,14-15H,3,5,7,9,11-13H2,1-2H3,(H,20,23)
• InChIKey: SOKMTUUSIVJYMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-[(5-isobutyl-3-isoxazolyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.560014
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.62473434
• LogD (pH = 7.4): 1.1277046
• Log P: 2.2448027
• 摩尔折射率: 96.2941 cm^3
• 极化性: 36.806313 Å^3
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.22
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 7