(4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 415897
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C18H25N3O2/c1-14-8-15(2)17(18(9-14)21-5-3-4-19-21)11-20-6-7-23-13-16(10-20)12-22/h3-5,8-9,16,22H,6-7,10-13H2,1-2H3
• InChIKey: SNUZCYZCBXNFNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-oxazepan-6-yl)methanol
• IUPAC传统名: (4-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-1,4-oxazepan-6-yl)methanol
• 别名: {4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7503183
• LogD (pH = 7.4): 0.98977745
• Log P: 2.1724873
• 摩尔折射率: 92.969 cm^3
• 极化性: 35.93357 Å^3
• 极化表面积: 50.52 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: 2.33
• LOG S: -2.48
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4