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

• ChemBase编号: 487033
• 分子式: C16H18ClN3O4
• 平均质量: 351.78482
• 单一同位素质量: 351.09858375
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N(CC1(COC1)C)C
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N(CC1(C)COC1)C
• InChI: InChI=1S/C16H18ClN3O4/c1-16(9-22-10-16)8-20(2)15(21)14-4-13(24-19-14)7-23-12-3-11(17)5-18-6-12/h3-6H,7-10H2,1-2H3
• InChIKey: BDLIKGFDHMNVJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-methyl-N-[(3-methyloxetan-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-methyl-N-[(3-methyloxetan-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(5-chloropyridin-3-yl)oxy]methyl}-N-methyl-N-[(3-methyloxetan-3-yl)methyl]isoxazole-3-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: -0.01
• LOG S: -3.07
• 极化表面积: 77.69 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1162795
• LogD (pH = 7.4): 1.1172619
• Log P: 1.1172745
• 摩尔折射率: 87.7826 cm^3
• 极化性: 33.407406 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6