N-ethyl-5-phenoxy-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 422314
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: n1c(noc1CCC)CN(C(=O)c1oc(cc1)Oc1ccccc1)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1ccc(o1)Oc1ccccc1)CC
• InChI: InChI=1S/C19H21N3O4/c1-3-8-17-20-16(21-26-17)13-22(4-2)19(23)15-11-12-18(25-15)24-14-9-6-5-7-10-14/h5-7,9-12H,3-4,8,13H2,1-2H3
• InChIKey: CYSYNMWUOFWQGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-phenoxy-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-ethyl-5-phenoxy-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]furan-2-carboxamide
• 别名: N-ethyl-5-phenoxy-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3517668
• LogD (pH = 7.4): 3.3517668
• Log P: 3.3517668
• 摩尔折射率: 95.9714 cm^3
• 极化性: 36.082428 Å^3
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.59
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 8