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

• ChemBase编号: 382577
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C19H22N4O4/c1-12-5-6-17(18(7-12)25-4)26-11-15-9-16(22-27-15)19(24)23(3)10-14-8-13(2)20-21-14/h5-9H,10-11H2,1-4H3,(H,20,21)
• InChIKey: CVNMEOUPJANQBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.173714
• LogD (pH = 7.4): 2.1738753
• Log P: 2.1738775
• 摩尔折射率: 101.385 cm^3
• 极化性: 37.44862 Å^3
• 极化表面积: 93.48 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: 1.58
• LOG S: -4.68
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 6