1-(2-methylphenyl)-1,4-diazepane; acetic acid

• ChemBase编号: 143813
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: Cc1ccccc1N1CCCNCC1.CC(=O)O
• Canonical SMILES: Cc1ccccc1N1CCNCCC1.CC(=O)O
• InChI: InChI=1S/C12H18N2.C2H4O2/c1-11-5-2-3-6-12(11)14-9-4-7-13-8-10-14;1-2(3)4/h2-3,5-6,13H,4,7-10H2,1H3;1H3,(H,3,4)
• InChIKey: ZDDGTSXUYOUZOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-1,4-diazepane; acetic acid
• IUPAC传统名: 1-(2-methylphenyl)-1,4-diazepane; acetic acid
• 别名: 1-(2-Methylphenyl)-1,4-diazepane acetate

登记号

• MDL号: MFCD11841251
• PubChem SID: 162238030
• PubChem CID: 45926165

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0781523
• LogD (pH = 7.4): -0.133362
• Log P: 2.1187425
• 摩尔折射率: 61.1486 cm^3
• 极化性: 23.271416 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C14H22N2O2

详细说明

Sigma Aldrich - CBR00600

Other Notes
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