[2-ethoxy-5-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)phenyl]methanol

• ChemBase编号: 490516
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(C(c2n(ccc2)CC1)C)Cc1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCn2c(C1C)ccc2
• InChI: InChI=1S/C18H24N2O2/c1-3-22-18-7-6-15(11-16(18)13-21)12-20-10-9-19-8-4-5-17(19)14(20)2/h4-8,11,14,21H,3,9-10,12-13H2,1-2H3
• InChIKey: FDIOWGLCVHKONN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-ethoxy-5-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-ethoxy-5-({1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)phenyl]methanol
• 别名: {2-ethoxy-5-[(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.673565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0530297
• LogD (pH = 7.4): 2.4006438
• Log P: 2.539514
• 摩尔折射率: 89.2238 cm^3
• 极化性: 34.36586 Å^3
• 极化表面积: 37.63 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.78
• 极化表面积: 37.63 Å^2
• 可自由旋转的化学键: 5