ethyl 2,4-dimethyl-5-({[(4-methylphenyl)methyl]amino}methyl)-1H-pyrrole-3-carboxylate

• ChemBase编号: 37806
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: [nH]1c(c(c(c1C)C(=O)OCC)C)CNCc1ccc(cc1)C
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)CNCc1ccc(cc1)C
• InChI: InChI=1S/C18H24N2O2/c1-5-22-18(21)17-13(3)16(20-14(17)4)11-19-10-15-8-6-12(2)7-9-15/h6-9,19-20H,5,10-11H2,1-4H3
• InChIKey: BMZNUYUBIXNEQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,4-dimethyl-5-({[(4-methylphenyl)methyl]amino}methyl)-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 2,4-dimethyl-5-({[(4-methylphenyl)methyl]amino}methyl)-1H-pyrrole-3-carboxylate
• 别名: Ethyl 2,4-dimethyl-5-{[(4-methylbenzyl)amino]-methyl}-1H-pyrrole-3-carboxylate

登记号

• MDL号: MFCD12028313
• PubChem SID: 161001113
• PubChem CID: 25220688

理论计算性质

• Acid pKa: 14.359968
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0371112
• LogD (pH = 7.4): 2.7100127
• Log P: 3.842642
• 摩尔折射率: 90.5609 cm^3
• 极化性: 34.399426 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 7
• 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