N-(dimethyl-1H-1,2,4-triazol-3-yl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 598626
• 分子式: C10H17N5O2
• 平均质量: 239.27428
• 单一同位素质量: 239.13822481
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CCCOCC1
• Canonical SMILES: O=C(N1CCOCCC1)Nc1nc(n(n1)C)C
• InChI: InChI=1S/C10H17N5O2/c1-8-11-9(13-14(8)2)12-10(16)15-4-3-6-17-7-5-15/h3-7H2,1-2H3,(H,12,13,16)
• InChIKey: WFTQKKBWTJNCCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-3-yl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-1,4-oxazepane-4-carboxamide
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.647908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29058746
• LogD (pH = 7.4): -0.29061007
• Log P: -0.29058677
• 摩尔折射率: 75.7952 cm^3
• 极化性: 23.231085 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.42
• LOG S: -1.9
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 1