N-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 599996
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(cc(no1)CNC(=O)CCN1OCCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1onc(c1)CNC(=O)CCN1CCCCO1
• InChI: InChI=1S/C18H23N3O4/c1-23-16-6-4-14(5-7-16)17-12-15(20-25-17)13-19-18(22)8-10-21-9-2-3-11-24-21/h4-7,12H,2-3,8-11,13H2,1H3,(H,19,22)
• InChIKey: KFEDIBIJKCYTGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-{[5-(4-methoxyphenyl)isoxazol-3-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.813428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9202076
• LogD (pH = 7.4): 0.9207994
• Log P: 0.92080706
• 摩尔折射率: 92.9935 cm^3
• 极化性: 37.2112 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.6
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7