N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 691525
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCCCn1nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)CCCNC(=O)c1noc(c1)COc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C21H26N4O3/c1-14-6-7-18(10-15(14)2)27-13-19-12-20(24-28-19)21(26)22-8-5-9-25-17(4)11-16(3)23-25/h6-7,10-12H,5,8-9,13H2,1-4H3,(H,22,26)
• InChIKey: VOAXZJSHJSBGJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-dimethylphenoxymethyl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-dimethylphenoxy)methyl]-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.179801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9290164
• LogD (pH = 7.4): 2.9320307
• Log P: 2.9320757
• 摩尔折射率: 119.7378 cm^3
• 极化性: 40.26105 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.44
• LOG S: -6.77
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8