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

• ChemBase编号: 669509
• 分子式: C17H28N8O2
• 平均质量: 376.45662
• 单一同位素质量: 376.23352218
• SMILES: c1(n(nnn1)CCCC(=O)N(Cc1nc(no1)C)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N(Cc1onc(n1)C)C
• InChI: InChI=1S/C17H28N8O2/c1-13-6-9-24(10-7-13)11-15-19-21-22-25(15)8-4-5-17(26)23(3)12-16-18-14(2)20-27-16/h13H,4-12H2,1-3H3
• InChIKey: AEEHYUXXOBRIPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0253454
• LogD (pH = 7.4): 0.28650352
• Log P: 0.41154814
• 摩尔折射率: 114.4296 cm^3
• 极化性: 37.89245 Å^3
• 极化表面积: 106.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.37
• 极化表面积: 106.07 Å^2
• 可自由旋转的化学键: 8