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

• ChemBase编号: 411995
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)N(Cc1c([nH]nc1C)C)C
• Canonical SMILES: O=C(N(Cc1c(C)n[nH]c1C)C)c1noc(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H22N4O4/c1-12-18(13(2)22-21-12)10-24(4)20(26)19-9-17(28-23-19)11-27-16-7-5-6-15(8-16)14(3)25/h5-9H,10-11H2,1-4H3,(H,21,22)
• InChIKey: BFNFTUQJGQIUGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.992043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4228549
• LogD (pH = 7.4): 1.4256375
• Log P: 1.425673
• 摩尔折射率: 105.3971 cm^3
• 极化性: 38.659565 Å^3
• 极化表面积: 101.32 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: 1.26
• LOG S: -4.28
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 7