N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide

• ChemBase编号: 512395
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1c(onc1CC)c1cc(NC(=O)N2CCN(Cc3occc3)CC2)ccc1
• Canonical SMILES: CCc1noc(n1)c1cccc(c1)NC(=O)N1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H23N5O3/c1-2-18-22-19(28-23-18)15-5-3-6-16(13-15)21-20(26)25-10-8-24(9-11-25)14-17-7-4-12-27-17/h3-7,12-13H,2,8-11,14H2,1H3,(H,21,26)
• InChIKey: DAZHGJKINCTGGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide
• IUPAC传统名: N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide
• 别名: N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(2-furylmethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.063507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1957462
• LogD (pH = 7.4): 3.1042345
• Log P: 3.1455224
• 摩尔折射率: 117.4137 cm^3
• 极化性: 39.97181 Å^3
• 极化表面积: 87.64 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: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.79
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 5