[(4-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-oxazepan-6-yl)methyl]dimethylamine

• ChemBase编号: 540595
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CC(CN(C)C)COCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCOCC(C1)CN(C)C)n1cccn1
• InChI: InChI=1S/C19H28N4O2/c1-21(2)12-16-13-22(9-10-25-15-16)14-17-11-18(24-3)5-6-19(17)23-8-4-7-20-23/h4-8,11,16H,9-10,12-15H2,1-3H3
• InChIKey: MAWKDEMQGPGYGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-oxazepan-6-yl)methyl]dimethylamine
• IUPAC传统名: [(4-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-1,4-oxazepan-6-yl)methyl]dimethylamine
• 别名: ({4-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-1,4-oxazepan-6-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9273894
• LogD (pH = 7.4): -0.612779
• Log P: 1.6967198
• 摩尔折射率: 101.0766 cm^3
• 极化性: 39.513687 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.5
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6