6-[({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amino)methyl]-1,4-oxazepan-6-ol

• ChemBase编号: 632152
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: n1n[nH]c(n1)c1cc(CNCC2(O)CNCCOC2)ccc1
• Canonical SMILES: OC1(CNCc2cccc(c2)c2nnn[nH]2)CNCCOC1
• InChI: InChI=1S/C14H20N6O2/c21-14(8-15-4-5-22-10-14)9-16-7-11-2-1-3-12(6-11)13-17-19-20-18-13/h1-3,6,15-16,21H,4-5,7-10H2,(H,17,18,19,20)
• InChIKey: ZTRIAPRKJJGPRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-[({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• 别名: 6-({[3-(1H-tetrazol-5-yl)benzyl]amino}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 4.2616243
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -4.119393
• LogD (pH = 7.4): -2.5184586
• Log P: -2.3172965
• 摩尔折射率: 94.3192 cm^3
• 极化性: 32.197296 Å^3
• 极化表面积: 107.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 4
• Log P: -0.18
• LOG S: 0.21
• 极化表面积: 107.98 Å^2
• 可自由旋转的化学键: 5