N-{2-methoxy-5-[2-(5-oxopyrrolidin-2-yl)acetamido]phenyl}furan-2-carboxamide

• ChemBase编号: 785643
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: C(=O)(Nc1cc(NC(=O)CC2NC(=O)CC2)ccc1OC)c1occc1
• Canonical SMILES: COc1ccc(cc1NC(=O)c1ccco1)NC(=O)CC1CCC(=O)N1
• InChI: InChI=1S/C18H19N3O5/c1-25-14-6-4-11(20-17(23)10-12-5-7-16(22)19-12)9-13(14)21-18(24)15-3-2-8-26-15/h2-4,6,8-9,12H,5,7,10H2,1H3,(H,19,22)(H,20,23)(H,21,24)
• InChIKey: SAHRLHIXVCCPHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methoxy-5-[2-(5-oxopyrrolidin-2-yl)acetamido]phenyl}furan-2-carboxamide
• IUPAC传统名: N-{2-methoxy-5-[2-(5-oxopyrrolidin-2-yl)acetamido]phenyl}furan-2-carboxamide
• 别名: N-(2-methoxy-5-{[(5-oxopyrrolidin-2-yl)acetyl]amino}phenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 10.902907
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.62391424
• LogD (pH = 7.4): 0.62378633
• Log P: 0.6239159
• 摩尔折射率: 95.377 cm^3
• 极化性: 35.143234 Å^3
• 极化表面积: 109.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.36
• LOG S: -2.81
• 极化表面积: 109.67 Å^2
• 可自由旋转的化学键: 6