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

• ChemBase编号: 316298
• 分子式: C18H17N5O3S
• 平均质量: 383.42428
• 单一同位素质量: 383.10521043
• SMILES: n1c(noc1CNC(=O)c1cc(N2C(=O)NCC2)ccc1)Cc1sccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C18H17N5O3S/c24-17(12-3-1-4-13(9-12)23-7-6-19-18(23)25)20-11-16-21-15(22-26-16)10-14-5-2-8-27-14/h1-5,8-9H,6-7,10-11H2,(H,19,25)(H,20,24)
• InChIKey: VFVOPARIKXNIKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.95362 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.137962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8906995
• LogD (pH = 7.4): 1.8906995
• Log P: 1.8906996
• 摩尔折射率: 100.4083 cm^3

Provided by Chembridge

• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.32