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

• ChemBase编号: 518394
• 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)(CC(=O)N(Cc1ccncc1)CC)c1c(OC)cccc1
• Canonical SMILES: COCCCN1C(=O)CC(C1=O)(CC(=O)N(Cc1ccncc1)CC)c1ccccc1OC
• InChI: InChI=1S/C25H31N3O5/c1-4-27(18-19-10-12-26-13-11-19)22(29)16-25(20-8-5-6-9-21(20)33-3)17-23(30)28(24(25)31)14-7-15-32-2/h5-6,8-13H,4,7,14-18H2,1-3H3
• InChIKey: SGCMVPZQVRQGLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.52222
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.83706313
• LogD (pH = 7.4): 0.9450475
• Log P: 0.9466671
• 摩尔折射率: 123.807 cm^3
• 极化性: 47.949486 Å^3
• 极化表面积: 89.04 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: 0
• Log P: 1.52
• LOG S: -3.02
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 8