5-(2-chlorophenyl)-N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 661530
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1oc(c2c(Cl)cccc2)cc1)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CC1)CNC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C19H19ClN2O3/c20-15-4-2-1-3-14(15)16-7-8-17(25-16)19(24)21-10-12-9-18(23)22(11-12)13-5-6-13/h1-4,7-8,12-13H,5-6,9-11H2,(H,21,24)
• InChIKey: MNZPXDPSTUOBJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[(1-cyclopropyl-5-oxo-3-pyrrolidinyl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.473477
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8771392
• LogD (pH = 7.4): 1.8771392
• Log P: 1.8771393
• 摩尔折射率: 94.6485 cm^3
• 极化性: 37.358402 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.75
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5