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

• ChemBase编号: 736345
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n(nnn1)Cc1ccc(c2ccccc2)cc1)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)c1nnnn1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c25-18-13-23(10-11-26-14-18)19-20-21-22-24(19)12-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18,25H,10-14H2
• InChIKey: YPJXZICOROMHJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078867
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6678684
• LogD (pH = 7.4): 2.6678686
• Log P: 2.6678686
• 摩尔折射率: 112.2223 cm^3
• 极化性: 38.606865 Å^3
• 极化表面积: 76.3 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.7
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4