2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide

• ChemBase编号: 675567
• 分子式: C25H36N2O5
• 平均质量: 444.56374
• 单一同位素质量: 444.26242226
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N(CC1OCCC1)CCC)c1c(C)cccc1
• Canonical SMILES: CCCN(C(=O)CC1(CC(=O)N(C1=O)CCCOC)c1ccccc1C)CC1CCCO1
• InChI: InChI=1S/C25H36N2O5/c1-4-12-26(18-20-10-7-15-32-20)22(28)16-25(21-11-6-5-9-19(21)2)17-23(29)27(24(25)30)13-8-14-31-3/h5-6,9,11,20H,4,7-8,10,12-18H2,1-3H3
• InChIKey: HPEZVWDZRQDPOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide
• 别名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-propyl-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.598543
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0520701
• LogD (pH = 7.4): 2.0520704
• Log P: 2.0520704
• 摩尔折射率: 122.708 cm^3
• 极化性: 47.673405 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.0
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8