2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 552204
• 分子式: C25H27N5O5
• 平均质量: 477.51238
• 单一同位素质量: 477.20121899
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N(Cc1nonc1C)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1)Cc1nonc1C
• InChI: InChI=1S/C25H27N5O5/c1-18-21(28-35-27-18)17-29(2)22(31)14-25(19-8-4-3-5-9-19)15-23(32)30(24(25)33)12-7-13-34-20-10-6-11-26-16-20/h3-6,8-11,16H,7,12-15,17H2,1-2H3
• InChIKey: FSGPHKYCAHLRBS-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-[(4-methyl-1,2,5-oxadiazol-3-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-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-{2,5-dioxo-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinyl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.607103
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.17038512
• LogD (pH = 7.4): 0.23927045
• Log P: 0.24024285
• 摩尔折射率: 126.5438 cm^3
• 极化性: 48.257534 Å^3
• 极化表面积: 118.73 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: 8
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.33
• 极化表面积: 118.73 Å^2
• 可自由旋转的化学键: 10