4-(pyrrolidin-1-ylmethyl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

• ChemBase编号: 841938
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: n1c(noc1CNC(=O)c1ccc(CN2CCCC2)cc1)Cc1sccc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C20H22N4O2S/c25-20(16-7-5-15(6-8-16)14-24-9-1-2-10-24)21-13-19-22-18(23-26-19)12-17-4-3-11-27-17/h3-8,11H,1-2,9-10,12-14H2,(H,21,25)
• InChIKey: SDZOJTFKYZIASY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrrolidin-1-ylmethyl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• IUPAC传统名: 4-(pyrrolidin-1-ylmethyl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• 别名: 4-(pyrrolidin-1-ylmethyl)-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.43828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07701391
• LogD (pH = 7.4): 1.544455
• Log P: 3.2353919
• 摩尔折射率: 106.9087 cm^3
• 极化性: 39.73148 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.68
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7