[(4-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-oxazepan-6-yl)methyl]dimethylamine

• ChemBase编号: 568705
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(c(n2nccc2)c(cc(c1)C)C)CN1CC(CN(C)C)COCC1
• Canonical SMILES: CN(CC1COCCN(C1)Cc1cc(C)cc(c1n1cccn1)C)C
• InChI: InChI=1S/C20H30N4O/c1-16-10-17(2)20(24-7-5-6-21-24)19(11-16)14-23-8-9-25-15-18(13-23)12-22(3)4/h5-7,10-11,18H,8-9,12-15H2,1-4H3
• InChIKey: APMHBJBGWQUWRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-oxazepan-6-yl)methyl]dimethylamine
• IUPAC传统名: [(4-{[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]methyl}-1,4-oxazepan-6-yl)methyl]dimethylamine
• 别名: ({4-[3,5-dimethyl-2-(1H-pyrazol-1-yl)benzyl]-1,4-oxazepan-6-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.202124
• LogD (pH = 7.4): 0.38274747
• Log P: 2.8812337
• 摩尔折射率: 104.6958 cm^3
• 极化性: 40.545895 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.35
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5