N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}quinoxaline-5-carboxamide

• ChemBase编号: 458959
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(C(=O)NCC2CN(Cc3occc3)CC2)c2nccnc2ccc1
• Canonical SMILES: O=C(c1cccc2c1nccn2)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H20N4O2/c24-19(16-4-1-5-17-18(16)21-8-7-20-17)22-11-14-6-9-23(12-14)13-15-3-2-10-25-15/h1-5,7-8,10,14H,6,9,11-13H2,(H,22,24)
• InChIKey: CUFAEMDYOYNIIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}quinoxaline-5-carboxamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}quinoxaline-5-carboxamide
• 别名: N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}quinoxaline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.56774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.565193
• LogD (pH = 7.4): 0.19771451
• Log P: 1.2425095
• 摩尔折射率: 93.9983 cm^3
• 极化性: 37.195553 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.46
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5