N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 590118
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c1(nnc(o1)CCC(=O)NCc1nc2c(n1C)cccc2)c1sc(cc1)C
• Canonical SMILES: O=C(NCc1nc2c(n1C)cccc2)CCc1nnc(o1)c1ccc(s1)C
• InChI: InChI=1S/C19H19N5O2S/c1-12-7-8-15(27-12)19-23-22-18(26-19)10-9-17(25)20-11-16-21-13-5-3-4-6-14(13)24(16)2/h3-8H,9-11H2,1-2H3,(H,20,25)
• InChIKey: ZBOINBIYLQAGOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.190374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9802897
• LogD (pH = 7.4): 2.0733607
• Log P: 2.0746994
• 摩尔折射率: 113.8311 cm^3
• 极化性: 40.39964 Å^3
• 极化表面积: 85.84 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: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -5.51
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6