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

• ChemBase编号: 843782
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(c1c(C)cccc1)CC(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)NCC(Oc1cccnc1)C)c1ccccc1C
• InChI: InChI=1S/C24H29N3O5/c1-17-7-4-5-9-20(17)24(14-22(29)27(23(24)30)11-12-31-3)13-21(28)26-15-18(2)32-19-8-6-10-25-16-19/h4-10,16,18H,11-15H2,1-3H3,(H,26,28)
• InChIKey: FQJBPOMIMBUOSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(pyridin-3-yloxy)propyl]acetamide
• IUPAC传统名: 2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(pyridin-3-yloxy)propyl]acetamide
• 别名: 2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-[2-(3-pyridinyloxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.30715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2456456
• LogD (pH = 7.4): 1.3125262
• Log P: 1.3134675
• 摩尔折射率: 118.2327 cm^3
• 极化性: 46.043564 Å^3
• 极化表面积: 97.83 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: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.31
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 9