methyl 5-[(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}acetamido)methyl]furan-2-carboxylate

• ChemBase编号: 522967
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(C(c2n(ccc2)CC1)CC)CC(=O)NCc1oc(C(=O)OC)cc1
• Canonical SMILES: CCC1N(CCn2c1ccc2)CC(=O)NCc1ccc(o1)C(=O)OC
• InChI: InChI=1S/C18H23N3O4/c1-3-14-15-5-4-8-20(15)9-10-21(14)12-17(22)19-11-13-6-7-16(25-13)18(23)24-2/h4-8,14H,3,9-12H2,1-2H3,(H,19,22)
• InChIKey: KGTREOQMYJBVLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}acetamido)methyl]furan-2-carboxylate
• IUPAC传统名: methyl 5-[(2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}acetamido)methyl]furan-2-carboxylate
• 别名: methyl 5-({[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)acetyl]amino}methyl)-2-furoate

理论计算性质

JChem

• Acid pKa: 13.139182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8523321
• LogD (pH = 7.4): 1.4897716
• Log P: 1.508691
• 摩尔折射率: 92.8173 cm^3
• 极化性: 35.612602 Å^3
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.03
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 7