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

• ChemBase编号: 388169
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)N(Cc1c([nH]nc1C)C)C
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)N(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H22N4O4/c1-12-17(13(2)21-20-12)10-23(3)19(24)18-9-16(27-22-18)11-26-15-7-5-6-14(8-15)25-4/h5-9H,10-11H2,1-4H3,(H,20,21)
• InChIKey: LMCYIXWSSXKCBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7075361
• LogD (pH = 7.4): 1.7103187
• Log P: 1.7103543
• 摩尔折射率: 101.4575 cm^3
• 极化性: 37.443825 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: 1.6
• LOG S: -3.98
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 6