N-[3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase编号: 313833
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: c1(nn(nn1)CC)c1cc(NC(=O)N2CC(O)COCC2)ccc1
• Canonical SMILES: CCn1nnc(n1)c1cccc(c1)NC(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C15H20N6O3/c1-2-21-18-14(17-19-21)11-4-3-5-12(8-11)16-15(23)20-6-7-24-10-13(22)9-20/h3-5,8,13,22H,2,6-7,9-10H2,1H3,(H,16,23)
• InChIKey: SZQHFNVGADCZFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[3-(2-ethyl-1,2,3,4-tetrazol-5-yl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• 别名: N-[3-(2-ethyl-2H-tetrazol-5-yl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.020168
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1449554
• LogD (pH = 7.4): 1.1449544
• Log P: 1.1449554
• 摩尔折射率: 111.7549 cm^3
• 极化性: 33.292503 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: -0.22
• LOG S: -2.75
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 3