1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one

• ChemBase编号: 817032
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: n1(nnnc1)c1cc(OCC(=O)N2CC(COCC2)CO)ccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)COc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C15H19N5O4/c21-8-12-7-19(4-5-23-9-12)15(22)10-24-14-3-1-2-13(6-14)20-11-16-17-18-20/h1-3,6,11-12,21H,4-5,7-10H2
• InChIKey: NYPBUGQYUQSTPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one
• IUPAC传统名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[3-(1,2,3,4-tetrazol-1-yl)phenoxy]ethanone
• 别名: (4-{[3-(1H-tetrazol-1-yl)phenoxy]acetyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.331378
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.88342494
• LogD (pH = 7.4): -0.88342494
• Log P: -0.8834249
• 摩尔折射率: 87.0805 cm^3
• 极化性: 32.94258 Å^3
• 极化表面积: 102.6 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: 1
• Log P: -0.88
• LOG S: -2.19
• 极化表面积: 102.6 Å^2
• 可自由旋转的化学键: 5