1-{[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}-2,5-dihydro-1H-pyrrole

• ChemBase编号: 405847
• 分子式: C15H18ClNO2
• 平均质量: 279.76192
• 单一同位素质量: 279.1026065
• SMILES: c1(c(cc(cc1OC)CN1CC=CC1)Cl)OCC=C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OC)CN1CC=CC1
• InChI: InChI=1S/C15H18ClNO2/c1-3-8-19-15-13(16)9-12(10-14(15)18-2)11-17-6-4-5-7-17/h3-5,9-10H,1,6-8,11H2,2H3
• InChIKey: FVFRKIRFFFDAAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}-2,5-dihydro-1H-pyrrole
• IUPAC传统名: 1-{[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}-2,5-dihydropyrrole
• 别名: 1-[4-(allyloxy)-3-chloro-5-methoxybenzyl]-2,5-dihydro-1H-pyrrole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.983983
• LogD (pH = 7.4): 3.1955588
• Log P: 3.2902853
• 摩尔折射率: 79.8442 cm^3
• 极化性: 30.451767 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.06
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6