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

• ChemBase编号: 391825
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)Cn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C16H25N7O2/c1-3-13-8-14(25-19-13)9-17-16(24)11-23-15(18-20-21-23)10-22-6-4-12(2)5-7-22/h8,12H,3-7,9-11H2,1-2H3,(H,17,24)
• InChIKey: SOTFWTRDBCOYFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.603041
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7091271
• LogD (pH = 7.4): 0.19902189
• Log P: 0.24030256
• 摩尔折射率: 106.0489 cm^3
• 极化性: 35.064953 Å^3
• 极化表面积: 101.97 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: 1
• Log P: 0.72
• LOG S: -2.11
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 6