N-[2-(5-methylfuran-2-yl)phenyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 411000
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C(=O)(N1CC(Cn2nccc2)OCCC1)Nc1c(c2oc(cc2)C)cccc1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Nc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C21H24N4O3/c1-16-8-9-20(28-16)18-6-2-3-7-19(18)23-21(26)24-11-5-13-27-17(14-24)15-25-12-4-10-22-25/h2-4,6-10,12,17H,5,11,13-15H2,1H3,(H,23,26)
• InChIKey: HQNLXVRRZNMLFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)phenyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)phenyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-[2-(5-methyl-2-furyl)phenyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.331947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3624744
• LogD (pH = 7.4): 2.362597
• Log P: 2.3626034
• 摩尔折射率: 118.6704 cm^3
• 极化性: 41.49659 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.05
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 4