5-(3,4-dimethylphenoxymethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 477880
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCNC(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H28N4O3/c1-15-4-5-17(12-16(15)2)26-14-18-13-19(22-27-18)20(25)21-6-7-24-10-8-23(3)9-11-24/h4-5,12-13H,6-11,14H2,1-3H3,(H,21,25)
• InChIKey: JTCOQWRYFZTLHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethylphenoxymethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-dimethylphenoxymethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-dimethylphenoxy)methyl]-N-[2-(4-methyl-1-piperazinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.165247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45560527
• LogD (pH = 7.4): 1.3186008
• Log P: 2.1773677
• 摩尔折射率: 106.208 cm^3
• 极化性: 40.01488 Å^3
• 极化表面积: 70.84 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: 1.79
• LOG S: -2.73
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7