2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-N-methylacetamide

• ChemBase编号: 462167
• 分子式: C27H26N2O4
• 平均质量: 442.50634
• 单一同位素质量: 442.18925732
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1occc1)C)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: O=C(N(Cc1ccco1)C)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H26N2O4/c1-28(18-23-8-5-15-33-23)24(30)16-27(17-25(31)29(26(27)32)22-13-14-22)21-11-9-20(10-12-21)19-6-3-2-4-7-19/h2-12,15,22H,13-14,16-18H2,1H3
• InChIKey: OPMAOBRSWDSIKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
• 别名: 2-[3-(4-biphenylyl)-1-cyclopropyl-2,5-dioxo-3-pyrrolidinyl]-N-(2-furylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.578104
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.125255
• LogD (pH = 7.4): 3.125255
• Log P: 3.125255
• 摩尔折射率: 123.5815 cm^3
• 极化性: 49.01185 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -5.57
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7