3-ethyl-N-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 860379
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(onc(c1)CC)C(=O)NCC1CN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: CCc1noc(c1)C(=O)NCC1CCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C18H24N4O2/c1-3-15-9-17(24-21-15)18(23)19-10-14-7-8-22(11-14)12-16-6-4-5-13(2)20-16/h4-6,9,14H,3,7-8,10-12H2,1-2H3,(H,19,23)
• InChIKey: SUECAZMVESGZTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-ethyl-N-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-1,2-oxazole-5-carboxamide
• 别名: 3-ethyl-N-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.460751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1330616
• LogD (pH = 7.4): 0.54604495
• Log P: 0.9680524
• 摩尔折射率: 92.6653 cm^3
• 极化性: 35.07148 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -1.9
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6