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

• ChemBase编号: 381946
• 分子式: C25H30N2O5
• 平均质量: 438.5161
• 单一同位素质量: 438.21547207
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N(Cc1ccccc1)CC)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccccc1)CC)c1ccccc1OC
• InChI: InChI=1S/C25H30N2O5/c1-4-26(18-19-10-6-5-7-11-19)22(28)16-25(20-12-8-9-13-21(20)32-3)17-23(29)27(24(25)30)14-15-31-2/h5-13H,4,14-18H2,1-3H3
• InChIKey: YWNLALKZGQLDIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.503405
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1043797
• LogD (pH = 7.4): 2.1043797
• Log P: 2.10438
• 摩尔折射率: 121.0985 cm^3
• 极化性: 46.99556 Å^3
• 极化表面积: 76.15 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: 2.86
• LOG S: -3.1
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7