N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide

• ChemBase编号: 466816
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1oc(c(c1C)CCCNC(=O)C(c1c(C)cccc1)N(C)C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCCCc1c(C)noc1C)C
• InChI: InChI=1S/C19H27N3O2/c1-13-9-6-7-10-16(13)18(22(4)5)19(23)20-12-8-11-17-14(2)21-24-15(17)3/h6-7,9-10,18H,8,11-12H2,1-5H3,(H,20,23)
• InChIKey: HXDZPLVXSMYOPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.190704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7885623
• LogD (pH = 7.4): 2.384626
• Log P: 2.687917
• 摩尔折射率: 97.3425 cm^3
• 极化性: 36.81318 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.04
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7