6-(hydroxymethyl)-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1,4-oxazepane-4-carboxamide

• ChemBase编号: 314372
• 分子式: C14H18N6O3
• 平均质量: 318.33112
• 单一同位素质量: 318.14403847
• SMILES: n1(nnnc1)c1ccc(NC(=O)N2CC(COCC2)CO)cc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C14H18N6O3/c21-8-11-7-19(5-6-23-9-11)14(22)16-12-1-3-13(4-2-12)20-10-15-17-18-20/h1-4,10-11,21H,5-9H2,(H,16,22)
• InChIKey: FEYFXYPJZZSTNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(hydroxymethyl)-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-(hydroxymethyl)-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]-1,4-oxazepane-4-carboxamide
• 别名: 6-(hydroxymethyl)-N-[4-(1H-tetrazol-1-yl)phenyl]-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.324602
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.49262956
• LogD (pH = 7.4): -0.49262956
• Log P: -0.4926295
• 摩尔折射率: 86.2502 cm^3
• 极化性: 31.537146 Å^3
• 极化表面积: 105.4 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: 2
• Log P: -1.29
• LOG S: -1.73
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 3