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

• ChemBase编号: 612722
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: n1c(onc1CNC(=O)C1CN(CC(=O)N)CCC1)c1occc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C15H19N5O4/c16-12(21)9-20-5-1-3-10(8-20)14(22)17-7-13-18-15(24-19-13)11-4-2-6-23-11/h2,4,6,10H,1,3,5,7-9H2,(H2,16,21)(H,17,22)
• InChIKey: YXDPUGLOQSAPTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.667049
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2443123
• LogD (pH = 7.4): -0.633589
• Log P: -0.31717947
• 摩尔折射率: 95.0736 cm^3
• 极化性: 32.496296 Å^3
• 极化表面积: 127.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.2
• 极化表面积: 127.49 Å^2
• 可自由旋转的化学键: 6