1-(furan-2-ylmethyl)-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 608832
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1c(noc1CC(C)C)CN(C(=O)C1CN(Cc2occc2)CCC1)C
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)C1CCCN(C1)Cc1ccco1)C)C
• InChI: InChI=1S/C19H28N4O3/c1-14(2)10-18-20-17(21-26-18)13-22(3)19(24)15-6-4-8-23(11-15)12-16-7-5-9-25-16/h5,7,9,14-15H,4,6,8,10-13H2,1-3H3
• InChIKey: GCMZOONNJMNEDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpiperidine-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 99.7917 cm^3
• 极化性: 37.790318 Å^3
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.43862924
• LogD (pH = 7.4): 1.3438864
• Log P: 2.445782

Provided by Chembridge

• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.71