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

• ChemBase编号: 591260
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c1(nc(on1)CCNC(=O)c1cc(oc1)CN1CCOCC1)c1ncccc1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H21N5O4/c25-19(14-11-15(27-13-14)12-24-7-9-26-10-8-24)21-6-4-17-22-18(23-28-17)16-3-1-2-5-20-16/h1-3,5,11,13H,4,6-10,12H2,(H,21,25)
• InChIKey: JKOCWUFKBXNBFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}furan-3-carboxamide
• 别名: 5-(4-morpholinylmethyl)-N-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 13.918367
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7623787
• LogD (pH = 7.4): 1.087363
• Log P: 1.093574
• 摩尔折射率: 112.1785 cm^3
• 极化性: 38.56374 Å^3
• 极化表面积: 106.52 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: 8
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.36
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 7