N-(1,2-oxazol-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 837280
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: c1(oc(cc1)CN1CCCC1)C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NCc1nocc1
• InChI: InChI=1S/C14H17N3O3/c18-14(15-9-11-5-8-19-16-11)13-4-3-12(20-13)10-17-6-1-2-7-17/h3-5,8H,1-2,6-7,9-10H2,(H,15,18)
• InChIKey: PXCYBFVIOIPFGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-(1,2-oxazol-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.642668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8262483
• LogD (pH = 7.4): -0.07596496
• Log P: 0.54549456
• 摩尔折射率: 73.9176 cm^3
• 极化性: 27.50872 Å^3
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.55
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 5