ethyl 3-{2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamido}propanoate

• ChemBase编号: 333660
• 分子式: C22H30N2O6
• 平均质量: 418.4834
• 单一同位素质量: 418.21038669
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NCCC(=O)OCC
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCCC(=O)OCC)c1ccccc1C
• InChI: InChI=1S/C22H30N2O6/c1-4-30-20(27)10-11-23-18(25)14-22(17-9-6-5-8-16(17)2)15-19(26)24(21(22)28)12-7-13-29-3/h5-6,8-9H,4,7,10-15H2,1-3H3,(H,23,25)
• InChIKey: SYBVUCSOTXJWAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamido}propanoate
• IUPAC传统名: ethyl 3-{2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamido}propanoate
• 别名: ethyl N-{[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]acetyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 15.500343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74817306
• LogD (pH = 7.4): 0.74817306
• Log P: 0.74817306
• 摩尔折射率: 110.5857 cm^3
• 极化性: 42.99189 Å^3
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.63
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 9