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

• ChemBase编号: 841648
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: n1nc(oc1CNc1cc(C(=O)NCc2occc2)ncc1)CC
• Canonical SMILES: CCc1nnc(o1)CNc1ccnc(c1)C(=O)NCc1ccco1
• InChI: InChI=1S/C16H17N5O3/c1-2-14-20-21-15(24-14)10-18-11-5-6-17-13(8-11)16(22)19-9-12-4-3-7-23-12/h3-8H,2,9-10H2,1H3,(H,17,18)(H,19,22)
• InChIKey: GNVKOPKJUATDKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}-N-(furan-2-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-{[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}-N-(furan-2-ylmethyl)pyridine-2-carboxamide
• 别名: 4-{[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}-N-(2-furylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.355327
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.006538452
• LogD (pH = 7.4): 0.074963465
• Log P: 0.07591783
• 摩尔折射率: 88.6343 cm^3
• 极化性: 31.941515 Å^3
• 极化表面积: 106.08 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: 6
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.88
• 极化表面积: 106.08 Å^2
• 可自由旋转的化学键: 7