dimethyl[(4-{[2-(2-phenylethynyl)phenyl]methyl}-1,4-oxazepan-6-yl)methyl]amine

• ChemBase编号: 577187
• 分子式: C23H28N2O
• 平均质量: 348.48122
• 单一同位素质量: 348.22016353
• SMILES: C(#Cc1ccccc1)c1c(CN2CC(CN(C)C)COCC2)cccc1
• Canonical SMILES: CN(CC1COCCN(C1)Cc1ccccc1C#Cc1ccccc1)C
• InChI: InChI=1S/C23H28N2O/c1-24(2)16-21-17-25(14-15-26-19-21)18-23-11-7-6-10-22(23)13-12-20-8-4-3-5-9-20/h3-11,21H,14-19H2,1-2H3
• InChIKey: WQPGPQIREYWDKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-{[2-(2-phenylethynyl)phenyl]methyl}-1,4-oxazepan-6-yl)methyl]amine
• IUPAC传统名: dimethyl[(4-{[2-(2-phenylethynyl)phenyl]methyl}-1,4-oxazepan-6-yl)methyl]amine
• 别名: N,N-dimethyl-1-{4-[2-(phenylethynyl)benzyl]-1,4-oxazepan-6-yl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7378981
• LogD (pH = 7.4): 1.579271
• Log P: 3.8896418
• 摩尔折射率: 104.0883 cm^3
• 极化性: 42.14077 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 4.85
• LOG S: -4.88
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6