2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(2-phenylethyl)acetamide

• ChemBase编号: 434934
• 分子式: C29H30N2O3
• 平均质量: 454.5601
• 单一同位素质量: 454.22564283
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCc1ccccc1)C)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(N(CCc1ccccc1)C)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C29H30N2O3/c1-22-11-9-10-16-25(22)29(19-26(32)30(2)18-17-23-12-5-3-6-13-23)20-27(33)31(28(29)34)21-24-14-7-4-8-15-24/h3-16H,17-21H2,1-2H3
• InChIKey: LNLNHVHUFHZPLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(2-phenylethyl)acetamide
• 别名: 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.55813
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.478774
• LogD (pH = 7.4): 4.478774
• Log P: 4.478774
• 摩尔折射率: 133.252 cm^3
• 极化性: 51.46208 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.96
• LOG S: -5.18
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 8