3-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 404887
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: C1(ON=C(C1)CC)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: CCC1=NOC(C1)C(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C18H20N4O3/c1-3-14-9-16(25-22-14)17(23)21-10-13-5-4-8-19-18(13)24-15-7-6-12(2)20-11-15/h4-8,11,16H,3,9-10H2,1-2H3,(H,21,23)
• InChIKey: HQBPMCBCNDUIEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.094756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6160715
• LogD (pH = 7.4): 1.7524449
• Log P: 1.7545141
• 摩尔折射率: 91.2594 cm^3
• 极化性: 35.434177 Å^3
• 极化表面积: 85.7 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: 1.53
• LOG S: -2.99
• 极化表面积: 85.7 Å^2
• 可自由旋转的化学键: 6