N-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase编号: 760429
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: c1(NC(=O)N2CC(O)COCC2)n(ncc1)Cc1occc1
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccnn1Cc1ccco1
• InChI: InChI=1S/C14H18N4O4/c19-11-8-17(5-7-21-10-11)14(20)16-13-3-4-15-18(13)9-12-2-1-6-22-12/h1-4,6,11,19H,5,7-10H2,(H,16,20)
• InChIKey: NFZGGAFOCOCMCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[2-(furan-2-ylmethyl)pyrazol-3-yl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• 别名: N-[1-(2-furylmethyl)-1H-pyrazol-5-yl]-6-hydroxy-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.125132
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22225967
• LogD (pH = 7.4): -0.2222033
• Log P: -0.22220178
• 摩尔折射率: 89.5883 cm^3
• 极化性: 29.44983 Å^3
• 极化表面积: 92.76 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: 5
• 质子供体: 2
• Log P: -0.89
• LOG S: -1.98
• 极化表面积: 92.76 Å^2
• 可自由旋转的化学键: 3