2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide

• ChemBase编号: 862821
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C1(=O)N(CCNC(=O)C(c2cc(ccc2)C)N(C)C)CCO1
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCCN1CCOC1=O)C
• InChI: InChI=1S/C16H23N3O3/c1-12-5-4-6-13(11-12)14(18(2)3)15(20)17-7-8-19-9-10-22-16(19)21/h4-6,11,14H,7-10H2,1-3H3,(H,17,20)
• InChIKey: XZMGCNQZJQFSGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.397655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6285643
• LogD (pH = 7.4): 0.9464497
• Log P: 1.2280421
• 摩尔折射率: 84.1356 cm^3
• 极化性: 32.580784 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.03
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6