2-methoxyethyl 1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate

• ChemBase编号: 744692
• 分子式: C13H20N2O3
• 平均质量: 252.3095
• 单一同位素质量: 252.14739251
• SMILES: N1(C(c2n(ccc2)CC1)CC)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)N1CCn2c(C1CC)ccc2
• InChI: InChI=1S/C13H20N2O3/c1-3-11-12-5-4-6-14(12)7-8-15(11)13(16)18-10-9-17-2/h4-6,11H,3,7-10H2,1-2H3
• InChIKey: XGPFVNRYDMANIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate
• IUPAC传统名: 2-methoxyethyl 1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxylate
• 别名: 2-methoxyethyl 1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxylate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.12
• 极化表面积: 43.7 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7049863
• LogD (pH = 7.4): 1.7049863
• Log P: 1.7049863
• 摩尔折射率: 68.0458 cm^3
• 极化性: 26.491205 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5