N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 400359
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NCCCn1nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)CCCNC(=O)c1noc(c1)COc1c(C)cccc1C)C
• InChI: InChI=1S/C21H26N4O3/c1-14-7-5-8-15(2)20(14)27-13-18-12-19(24-28-18)21(26)22-9-6-10-25-17(4)11-16(3)23-25/h5,7-8,11-12H,6,9-10,13H2,1-4H3,(H,22,26)
• InChIKey: MPAAXAICVSCEDC-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-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.1798
• 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: 40.263412 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: 3.49
• LOG S: -6.78
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8