N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide

• ChemBase编号: 448867
• 分子式: C18H28N8O2
• 平均质量: 388.46732
• 单一同位素质量: 388.23352218
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N(Cc1nc(on1)C1CCC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C18H28N8O2/c1-13-6-8-25(9-7-13)11-16-20-22-23-26(16)12-17(27)24(2)10-15-19-18(28-21-15)14-4-3-5-14/h13-14H,3-12H2,1-2H3
• InChIKey: ONZDYDRGJFOOIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.13218558
• LogD (pH = 7.4): 1.0406233
• Log P: 1.0819045
• 摩尔折射率: 116.9754 cm^3
• 极化性: 39.008232 Å^3
• 极化表面积: 106.07 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: 8
• 质子供体: 0
• Log P: 1.15
• LOG S: -3.01
• 极化表面积: 106.07 Å^2
• 可自由旋转的化学键: 7