5-chloro-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)furan-2-carboxamide

• ChemBase编号: 683515
• 分子式: C16H16ClN3O3
• 平均质量: 333.76954
• 单一同位素质量: 333.08801907
• SMILES: c1(C(=O)N(C[C@H]2NC(=O)CC2)Cc2ccncc2)oc(cc1)Cl
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1ccc(o1)Cl)Cc1ccncc1
• InChI: InChI=1S/C16H16ClN3O3/c17-14-3-2-13(23-14)16(22)20(9-11-5-7-18-8-6-11)10-12-1-4-15(21)19-12/h2-3,5-8,12H,1,4,9-10H2,(H,19,21)/t12-/m0/s1
• InChIKey: QWOGCQTXPHHSIC-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-chloro-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• 别名: 5-chloro-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 12.775893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3563735
• LogD (pH = 7.4): 0.46435255
• Log P: 0.46597373
• 摩尔折射率: 84.5414 cm^3
• 极化性: 32.30252 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: -0.08
• LOG S: -1.58
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5