4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 824517
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: OC1(COCCN(C1)c1nnnn1c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C17H24N6O2/c24-17(12-21-8-4-5-9-21)13-22(10-11-25-14-17)16-18-19-20-23(16)15-6-2-1-3-7-15/h1-3,6-7,24H,4-5,8-14H2
• InChIKey: XCVYKMUNWJLNNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(1-phenyl-1,2,3,4-tetrazol-5-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(1-phenyl-1H-tetrazol-5-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.264336
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8968163
• LogD (pH = 7.4): -0.30178332
• Log P: 1.3023393
• 摩尔折射率: 97.3815 cm^3
• 极化性: 36.59934 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.03
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4