2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

• ChemBase编号: 439022
• 分子式: C25H27N5O4
• 平均质量: 461.51298
• 单一同位素质量: 461.20630437
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N(Cc1ncc[nH]1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1)Cc1[nH]ccn1
• InChI: InChI=1S/C25H27N5O4/c1-29(18-21-27-11-12-28-21)22(31)15-25(19-7-3-2-4-8-19)16-23(32)30(24(25)33)13-6-14-34-20-9-5-10-26-17-20/h2-5,7-12,17H,6,13-16,18H2,1H3,(H,27,28)
• InChIKey: BXIOXZREGJDXRH-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-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• 别名: 2-{2,5-dioxo-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinyl}-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.607375
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.30699483
• LogD (pH = 7.4): 0.36755732
• Log P: 0.39325196
• 摩尔折射率: 124.3857 cm^3
• 极化性: 48.15091 Å^3
• 极化表面积: 108.49 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: 1.47
• LOG S: -4.9
• 极化表面积: 108.49 Å^2
• 可自由旋转的化学键: 10