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

• ChemBase编号: 768508
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: n1(c(nnn1)CNCC1(O)CNCCOC1)c1ccccc1
• Canonical SMILES: OC1(CNCc2nnnn2c2ccccc2)CNCCOC1
• InChI: InChI=1S/C14H20N6O2/c21-14(9-15-6-7-22-11-14)10-16-8-13-17-18-19-20(13)12-4-2-1-3-5-12/h1-5,15-16,21H,6-11H2
• InChIKey: XVNGLOPHORNZBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 32.195007 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.300815
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.1829076
• LogD (pH = 7.4): -2.4541805
• Log P: -0.6472847
• 摩尔折射率: 83.2189 cm^3

Provided by Chembridge

• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 3
• Log P: -0.11
• LOG S: 0.51