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

• ChemBase编号: 351082
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: C(=O)(c1c(NCc2sccc2)cccc1)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1ccccc1NCc1cccs1)Cc1nonc1C
• InChI: InChI=1S/C17H18N4O2S/c1-12-16(20-23-19-12)11-21(2)17(22)14-7-3-4-8-15(14)18-10-13-6-5-9-24-13/h3-9,18H,10-11H2,1-2H3
• InChIKey: SHDUVYOBRHOVOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.657848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5574718
• LogD (pH = 7.4): 2.5575306
• Log P: 2.5575314
• 摩尔折射率: 95.6786 cm^3
• 极化性: 34.581356 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.75
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6