1-ethyl-4-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 494382
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(cn(c(c1)C#N)CC)CN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)Cc1cn(c(c1)C#N)CC
• InChI: InChI=1S/C23H25N3O2/c1-3-26-15-17(10-21(26)13-24)14-25-8-9-28-23(16-25)20-5-4-19-12-22(27-2)7-6-18(19)11-20/h4-7,10-12,15,23H,3,8-9,14,16H2,1-2H3
• InChIKey: DZRUBYMIUJBOPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[2-(6-methoxy-2-naphthyl)morpholin-4-yl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3716035
• LogD (pH = 7.4): 3.6382594
• Log P: 3.7486532
• 摩尔折射率: 110.8746 cm^3
• 极化性: 43.806026 Å^3
• 极化表面积: 50.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.1
• 极化表面积: 50.42 Å^2
• 可自由旋转的化学键: 5