N-(furan-2-ylmethyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(prop-2-yn-1-yl)propanamide

• ChemBase编号: 369625
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(nc(on1)CCC(=O)N(Cc1occc1)CC#C)c1c(OC)cccc1
• Canonical SMILES: C#CCN(C(=O)CCc1onc(n1)c1ccccc1OC)Cc1ccco1
• InChI: InChI=1S/C20H19N3O4/c1-3-12-23(14-15-7-6-13-26-15)19(24)11-10-18-21-20(22-27-18)16-8-4-5-9-17(16)25-2/h1,4-9,13H,10-12,14H2,2H3
• InChIKey: ZKRJFBBNGFSODU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(prop-2-yn-1-yl)propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(prop-2-yn-1-yl)propanamide
• 别名: N-(2-furylmethyl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-yn-1-ylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6590214
• LogD (pH = 7.4): 2.6590214
• Log P: 2.6590214
• 摩尔折射率: 110.0817 cm^3
• 极化性: 37.7176 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: 1.54
• LOG S: -3.18
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 9