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

• ChemBase编号: 782686
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1=C(CC(O1)(CNCC(=O)NCc1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1CNC(=O)CNCC1(C)ON=C(C1)C
• InChI: InChI=1S/C16H23N3O3/c1-12-8-16(2,22-19-12)11-17-10-15(20)18-9-13-6-4-5-7-14(13)21-3/h4-7,17H,8-11H2,1-3H3,(H,18,20)
• InChIKey: GCLNFTVDIKFOSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.233287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5956466
• LogD (pH = 7.4): 0.13934712
• Log P: 0.869521
• 摩尔折射率: 83.5512 cm^3
• 极化性: 32.84925 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: 1.4
• LOG S: -2.62
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 7