N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 438028
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCC1(CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)(C)CNC(=O)c1noc(c1)COc1cccc2c1nccc2
• InChI: InChI=1S/C21H24N4O3/c1-21(8-10-25(2)14-21)13-23-20(26)17-11-16(28-24-17)12-27-18-7-3-5-15-6-4-9-22-19(15)18/h3-7,9,11H,8,10,12-14H2,1-2H3,(H,23,26)
• InChIKey: WGSIZQRUMBFXJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-[(quinolin-8-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.173545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0331202
• LogD (pH = 7.4): 0.66152614
• Log P: 2.019162
• 摩尔折射率: 105.8899 cm^3
• 极化性: 41.56568 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.8
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6