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

• ChemBase编号: 321578
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N(CC1CC1)Cc1ccccc1)c1c(C)cccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccccc1)CC1CC1)c1ccccc1C
• InChI: InChI=1S/C26H30N2O3/c1-3-28-24(30)16-26(25(28)31,22-12-8-7-9-19(22)2)15-23(29)27(18-21-13-14-21)17-20-10-5-4-6-11-20/h4-12,21H,3,13-18H2,1-2H3
• InChIKey: BLHUKYANQZXAKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.601587
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.603025
• LogD (pH = 7.4): 3.6030252
• Log P: 3.6030252
• 摩尔折射率: 120.575 cm^3
• 极化性: 46.654305 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: 4.17
• LOG S: -6.08
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7