N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

• ChemBase编号: 758248
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1(c(=O)n(nc1C)CC(=O)N(Cc1nc(on1)C)C)CCc1ccccc1
• Canonical SMILES: O=C(N(Cc1noc(n1)C)C)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C18H22N6O3/c1-13-20-24(12-17(25)22(3)11-16-19-14(2)27-21-16)18(26)23(13)10-9-15-7-5-4-6-8-15/h4-8H,9-12H2,1-3H3
• InChIKey: SJSWGFQWTNEANJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetamide
• 别名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.531954
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.036327
• LogD (pH = 7.4): 2.036327
• Log P: 2.036327
• 摩尔折射率: 99.2069 cm^3
• 极化性: 36.995125 Å^3
• 极化表面积: 95.14 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: 6
• 质子供体: 0
• Log P: -0.65
• LOG S: -2.66
• 极化表面积: 99.05 Å^2
• 可自由旋转的化学键: 7