N-(furan-2-ylmethyl)-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-(prop-2-yn-1-yl)propanamide

• ChemBase编号: 826116
• 分子式: C28H28N2O3
• 平均质量: 440.53352
• 单一同位素质量: 440.20999277
• SMILES: N1C(Cc2ccc(c3ccccc3)cc2)(CCC(=O)N(Cc2occc2)CC#C)CCC1=O
• Canonical SMILES: C#CCN(C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1)Cc1ccco1
• InChI: InChI=1S/C28H28N2O3/c1-2-18-30(21-25-9-6-19-33-25)27(32)15-17-28(16-14-26(31)29-28)20-22-10-12-24(13-11-22)23-7-4-3-5-8-23/h1,3-13,19H,14-18,20-21H2,(H,29,31)
• InChIKey: BOVMICYDBOZMBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-(prop-2-yn-1-yl)propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-(prop-2-yn-1-yl)propanamide
• 别名: 3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-(2-furylmethyl)-N-2-propyn-1-ylpropanamide

理论计算性质

JChem

• Acid pKa: 14.120347
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7211556
• LogD (pH = 7.4): 3.7211556
• Log P: 3.7211556
• 摩尔折射率: 128.0598 cm^3
• 极化性: 50.433693 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.4
• LOG S: -3.97
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 10