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

• ChemBase编号: 379476
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(C(=O)N(Cc2n[nH]c(c2)CCC)C)ON=C(C1)Cc1cc(OC)ccc1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)C1ON=C(C1)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C20H26N4O3/c1-4-6-15-11-17(22-21-15)13-24(2)20(25)19-12-16(23-27-19)9-14-7-5-8-18(10-14)26-3/h5,7-8,10-11,19H,4,6,9,12-13H2,1-3H3,(H,21,22)
• InChIKey: UQRDABQSDVBYSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7124329
• LogD (pH = 7.4): 2.7158177
• Log P: 2.715861
• 摩尔折射率: 103.3222 cm^3
• 极化性: 39.490818 Å^3
• 极化表面积: 79.81 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: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.89
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5