2-(naphthalen-2-yloxy)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase编号: 499646
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: n1c(cc(o1)CNC(=O)C(Oc1cc2c(cc1)cccc2)C)c1ncccc1
• Canonical SMILES: CC(C(=O)NCc1onc(c1)c1ccccn1)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H19N3O3/c1-15(27-18-10-9-16-6-2-3-7-17(16)12-18)22(26)24-14-19-13-21(25-28-19)20-8-4-5-11-23-20/h2-13,15H,14H2,1H3,(H,24,26)
• InChIKey: HUJGNIJSARRSQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(naphthalen-2-yloxy)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC传统名: 2-(naphthalen-2-yloxy)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}propanamide
• 别名: 2-(2-naphthyloxy)-N-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.725118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.478797
• LogD (pH = 7.4): 3.4788036
• Log P: 3.4788055
• 摩尔折射率: 104.4362 cm^3
• 极化性: 42.74426 Å^3
• 极化表面积: 77.25 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: 2.57
• LOG S: -4.12
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6