6-hydroxy-N-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-1,4-oxazepane-4-carboxamide

• ChemBase编号: 441239
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(c(c(nn1C)C)c1c(OC)cccc1)NC(=O)N1CC(O)COCC1
• Canonical SMILES: COc1ccccc1c1c(C)nn(c1NC(=O)N1CCOCC(C1)O)C
• InChI: InChI=1S/C18H24N4O4/c1-12-16(14-6-4-5-7-15(14)25-3)17(21(2)20-12)19-18(24)22-8-9-26-11-13(23)10-22/h4-7,13,23H,8-11H2,1-3H3,(H,19,24)
• InChIKey: PGKFKRXBCUPFDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.878081
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.61372584
• LogD (pH = 7.4): 0.6139979
• Log P: 0.6140027
• 摩尔折射率: 108.7757 cm^3
• 极化性: 38.11128 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.19
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 3