2-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-6-methoxyphenol

• ChemBase编号: 702861
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: N1(C(c2n(ccc2)CC1)CC)Cc1c(c(OC)ccc1)O
• Canonical SMILES: CCC1N(CCn2c1ccc2)Cc1cccc(c1O)OC
• InChI: InChI=1S/C17H22N2O2/c1-3-14-15-7-5-9-18(15)10-11-19(14)12-13-6-4-8-16(21-2)17(13)20/h4-9,14,20H,3,10-12H2,1-2H3
• InChIKey: PKZZABGSCRHVJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-6-methoxyphenol
• IUPAC传统名: 2-({1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-6-methoxyphenol
• 别名: 2-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methyl]-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.25409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.70703065
• LogD (pH = 7.4): 2.4568152
• Log P: 2.895084
• 摩尔折射率: 84.1642 cm^3
• 极化性: 32.51457 Å^3
• 极化表面积: 37.63 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: 1
• Log P: 3.06
• LOG S: -2.9
• 极化表面积: 37.63 Å^2
• 可自由旋转的化学键: 4