4-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 569616
• 分子式: C18H20ClN3O
• 平均质量: 329.8239
• 单一同位素质量: 329.12948996
• SMILES: c1(cn(c(c1)C#N)CC)CN1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H20ClN3O/c1-2-22-12-14(9-17(22)10-20)11-21-7-8-23-18(13-21)15-3-5-16(19)6-4-15/h3-6,9,12,18H,2,7-8,11,13H2,1H3
• InChIKey: NLIBJINSRQPERM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-1-ethylpyrrole-2-carbonitrile
• 别名: 4-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3838856
• LogD (pH = 7.4): 3.4561975
• Log P: 3.5208924
• 摩尔折射率: 92.766 cm^3
• 极化性: 35.61581 Å^3
• 极化表面积: 41.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.3
• 极化表面积: 41.19 Å^2
• 可自由旋转的化学键: 4