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

• ChemBase编号: 362431
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)C(=O)C)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C19H20N4O4/c1-12-8-15(21-20-12)10-23(3)19(25)18-9-17(27-22-18)11-26-16-6-4-14(5-7-16)13(2)24/h4-9H,10-11H2,1-3H3,(H,20,21)
• InChIKey: FTYWRUVHXNWOQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3756113
• LogD (pH = 7.4): 1.3757727
• Log P: 1.3757747
• 摩尔折射率: 100.2834 cm^3
• 极化性: 36.905125 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: 1.09
• LOG S: -4.33
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 7