N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 391689
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C1(C(=O)NCc2c(Oc3cnc(cc3)C)nccc2)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C20H22N4O3/c1-3-9-24-13-16(10-18(24)25)19(26)23-11-15-5-4-8-21-20(15)27-17-7-6-14(2)22-12-17/h3-8,12,16H,1,9-11,13H2,2H3,(H,23,26)
• InChIKey: BOVPJHWIEHEUQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• 别名: 1-allyl-N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.812701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5489602
• LogD (pH = 7.4): 0.6838951
• Log P: 0.68594515
• 摩尔折射率: 100.5667 cm^3
• 极化性: 38.65693 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.14
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7