1-(6-hydroxy-1,4-oxazepan-4-yl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butan-1-one

• ChemBase编号: 548347
• 分子式: C17H30N6O3
• 平均质量: 366.4585
• 单一同位素质量: 366.23793885
• SMILES: c1(n(nnn1)CCCC(=O)N1CC(O)COCC1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C17H30N6O3/c1-14-4-7-21(8-5-14)12-16-18-19-20-23(16)6-2-3-17(25)22-9-10-26-13-15(24)11-22/h14-15,24H,2-13H2,1H3
• InChIKey: JQMCSBXJMXANMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butan-1-one
• 别名: 4-(4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}butanoyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078998
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1360087
• LogD (pH = 7.4): -0.8251406
• Log P: -0.70010847
• 摩尔折射率: 110.2865 cm^3
• 极化性: 37.517776 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.16
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 6