2-methyl-5-(propan-2-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}furan-3-carboxamide

• ChemBase编号: 681952
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(cc(oc1C)C(C)C)C(=O)NCc1cc(no1)c1cnccc1
• Canonical SMILES: O=C(c1cc(oc1C)C(C)C)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C18H19N3O3/c1-11(2)17-8-15(12(3)23-17)18(22)20-10-14-7-16(21-24-14)13-5-4-6-19-9-13/h4-9,11H,10H2,1-3H3,(H,20,22)
• InChIKey: YJZDFEQUJLFJTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(propan-2-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}furan-3-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}furan-3-carboxamide
• 别名: 5-isopropyl-2-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 14.238584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2828336
• LogD (pH = 7.4): 2.2986422
• Log P: 2.2988484
• 摩尔折射率: 90.3809 cm^3
• 极化性: 34.71802 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.44
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4