2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(pyridin-3-yloxy)propyl]acetamide

• ChemBase编号: 351089
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: C1(C(=O)N(C(=O)C1)CCCOC)(c1c(C)cccc1)CC(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)NCC(Oc1cccnc1)C)c1ccccc1C
• InChI: InChI=1S/C25H31N3O5/c1-18-8-4-5-10-21(18)25(15-23(30)28(24(25)31)12-7-13-32-3)14-22(29)27-16-19(2)33-20-9-6-11-26-17-20/h4-6,8-11,17,19H,7,12-16H2,1-3H3,(H,27,29)
• InChIKey: GPAKBDAEIYJOEJ-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-[2-(pyridin-3-yloxy)propyl]acetamide
• IUPAC传统名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(pyridin-3-yloxy)propyl]acetamide
• 别名: 2-[1-(3-methoxypropyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[2-(3-pyridinyloxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.246636
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3056054
• LogD (pH = 7.4): 1.372486
• Log P: 1.3734273
• 摩尔折射率: 123.0981 cm^3
• 极化性: 47.880066 Å^3
• 极化表面积: 97.83 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: 6
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.83
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 10