N-(4-chloro-3-methoxyphenyl)-2-{[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino}acetamide

• ChemBase编号: 587429
• 分子式: C15H20ClN3O3
• 平均质量: 325.7906
• 单一同位素质量: 325.1193192
• SMILES: N1=C(CC(O1)CNCC(=O)Nc1cc(c(cc1)Cl)OC)CC
• Canonical SMILES: CCC1=NOC(C1)CNCC(=O)Nc1ccc(c(c1)OC)Cl
• InChI: InChI=1S/C15H20ClN3O3/c1-3-10-6-12(22-19-10)8-17-9-15(20)18-11-4-5-13(16)14(7-11)21-2/h4-5,7,12,17H,3,6,8-9H2,1-2H3,(H,18,20)
• InChIKey: HBYCFGKDNLZAAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-methoxyphenyl)-2-{[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino}acetamide
• IUPAC传统名: N-(4-chloro-3-methoxyphenyl)-2-{[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino}acetamide
• 别名: N-(4-chloro-3-methoxyphenyl)-2-{[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.168292
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17467639
• LogD (pH = 7.4): 1.8140603
• Log P: 2.1866202
• 摩尔折射率: 85.2905 cm^3
• 极化性: 32.921787 Å^3
• 极化表面积: 71.95 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: 5
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.48
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 7