2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 836476
• 分子式: C26H28N4O5
• 平均质量: 476.52432
• 单一同位素质量: 476.20597002
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N(Cc1onc(c1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)C)C)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C26H28N4O5/c1-19-14-22(35-28-19)18-29(2)23(31)15-26(20-8-4-3-5-9-20)16-24(32)30(25(26)33)12-7-13-34-21-10-6-11-27-17-21/h3-6,8-11,14,17H,7,12-13,15-16,18H2,1-2H3
• InChIKey: AEXBAUPKSZMORX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-{2,5-dioxo-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinyl}-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.607103
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7846101
• LogD (pH = 7.4): 0.85349977
• Log P: 0.8544722
• 摩尔折射率: 128.0149 cm^3
• 极化性: 49.096718 Å^3
• 极化表面积: 105.84 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: 7
• 质子供体: 0
• Log P: 1.88
• LOG S: -4.62
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 10