5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-(2,3-dihydro-1H-inden-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 569071
• 分子式: C19H16ClN3O3
• 平均质量: 369.80164
• 单一同位素质量: 369.08801907
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H16ClN3O3/c20-14-7-16(10-21-9-14)25-11-17-8-18(23-26-17)19(24)22-15-5-12-3-1-2-4-13(12)6-15/h1-4,7-10,15H,5-6,11H2,(H,22,24)
• InChIKey: VEPCYVVTJQIADY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-(2,3-dihydro-1H-inden-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-(2,3-dihydro-1H-inden-2-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloro-3-pyridinyl)oxy]methyl}-N-(2,3-dihydro-1H-inden-2-yl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.294063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.782928
• LogD (pH = 7.4): 2.7839055
• Log P: 2.783923
• 摩尔折射率: 97.0517 cm^3
• 极化性: 36.69059 Å^3
• 极化表面积: 77.25 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: 3.07
• LOG S: -5.49
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5