1-(6-hydroxy-1,4-oxazepan-4-yl)-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 340337
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N2CC(O)COCC2)cc1
• Canonical SMILES: OC1COCCN(C1)C(=O)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C15H19N5O3/c1-11-16-17-18-20(11)13-4-2-12(3-5-13)8-15(22)19-6-7-23-10-14(21)9-19/h2-5,14,21H,6-10H2,1H3
• InChIKey: JBOJOMDBODFOFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078982
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.43694302
• LogD (pH = 7.4): -0.4369428
• Log P: -0.4369427
• 摩尔折射率: 85.3938 cm^3
• 极化性: 32.147026 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.55
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3