5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenylfuran-3-carboxamide

• ChemBase编号: 363604
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C19H22N2O3/c1-14-13-16(18(24-14)15-7-3-2-4-8-15)19(23)20-10-6-12-21-11-5-9-17(21)22/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,20,23)
• InChIKey: UGPZIVKBCDKAKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenylfuran-3-carboxamide
• IUPAC传统名: 5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenylfuran-3-carboxamide
• 别名: 5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenyl-3-furamide

理论计算性质

JChem

• Acid pKa: 15.059046
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4870969
• LogD (pH = 7.4): 1.487097
• Log P: 1.487097
• 摩尔折射率: 92.7609 cm^3
• 极化性: 36.11645 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.46
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6