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

• ChemBase编号: 442825
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: c1(n(nnn1)CCCC(=O)NCc1noc(c1)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCc1noc(c1)C
• InChI: InChI=1S/C17H27N7O2/c1-13-5-8-23(9-6-13)12-16-19-21-22-24(16)7-3-4-17(25)18-11-15-10-14(2)26-20-15/h10,13H,3-9,11-12H2,1-2H3,(H,18,25)
• InChIKey: KQSFOPWBPDDLGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.587345
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1407988
• LogD (pH = 7.4): 0.17007051
• Log P: 0.2951026
• 摩尔折射率: 111.0349 cm^3
• 极化性: 36.89844 Å^3
• 极化表面积: 101.97 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: 7
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.36
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 8