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

• ChemBase编号: 406144
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(Sc2c(NC(=O)N3CC(O)COCC3)cccc2)c([nH]nc1C)C
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H22N4O3S/c1-11-16(12(2)20-19-11)25-15-6-4-3-5-14(15)18-17(23)21-7-8-24-10-13(22)9-21/h3-6,13,22H,7-10H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: JQSXZJAMDFHIBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.279442
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2985266
• LogD (pH = 7.4): 1.299771
• Log P: 1.2997923
• 摩尔折射率: 100.5408 cm^3
• 极化性: 37.299164 Å^3
• 极化表面积: 90.48 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: 4
• 质子供体: 3
• Log P: 1.15
• LOG S: -2.83
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 3