N-ethyl-2-[3-(4-methoxyphenyl)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 314227
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1ccncc1)CC)c1ccc(cc1)OC)CCC(C)C
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)CCC(C)C)c1ccc(cc1)OC)Cc1ccncc1
• InChI: InChI=1S/C26H33N3O4/c1-5-28(18-20-10-13-27-14-11-20)23(30)16-26(21-6-8-22(33-4)9-7-21)17-24(31)29(25(26)32)15-12-19(2)3/h6-11,13-14,19H,5,12,15-18H2,1-4H3
• InChIKey: MNSBSLHMHURZPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[3-(4-methoxyphenyl)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-ethyl-2-[3-(4-methoxyphenyl)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-ethyl-2-[3-(4-methoxyphenyl)-1-(3-methylbutyl)-2,5-dioxo-3-pyrrolidinyl]-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.607624
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.434997
• LogD (pH = 7.4): 2.5429814
• Log P: 2.544601
• 摩尔折射率: 126.3203 cm^3
• 极化性: 49.08113 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.28
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 7