ethyl 5-[(cyclohexylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate hydrochloride

• ChemBase编号: 55786
• 分子式: C16H27ClN2O2
• 平均质量: 314.85078
• 单一同位素质量: 314.17610579
• SMILES: [nH]1c(c(c(c1C)C(=O)OCC)C)CNC1CCCCC1.Cl
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)CNC1CCCCC1.Cl
• InChI: InChI=1S/C16H26N2O2.ClH/c1-4-20-16(19)15-11(2)14(18-12(15)3)10-17-13-8-6-5-7-9-13;/h13,17-18H,4-10H2,1-3H3;1H
• InChIKey: AZEUCTLVQLTFIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(cyclohexylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate hydrochloride
• IUPAC传统名: ethyl 5-[(cyclohexylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate hydrochloride
• 别名: Ethyl 5-[(cyclohexylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate hydrochloride

登记号

• MDL号: MFCD19103425
• PubChem SID: 162060549
• PubChem CID: 56773756

理论计算性质

• Acid pKa: 14.36
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.23901853
• LogD (pH = 7.4): 1.3736653
• Log P: 3.4040182
• 摩尔折射率: 81.9213 cm^3
• 极化性: 31.516153 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false