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

• ChemBase编号: 457477
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)C)C)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C21H24N4O3/c1-13-4-7-17(8-14(13)2)27-12-18-10-20(24-28-18)21(26)25(3)11-16-9-19(23-22-16)15-5-6-15/h4,7-10,15H,5-6,11-12H2,1-3H3,(H,22,23)
• InChIKey: RAUFKFKTYVVJCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.06791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.268618
• LogD (pH = 7.4): 3.2687378
• Log P: 3.2687395
• 摩尔折射率: 107.1564 cm^3
• 极化性: 39.615215 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -5.93
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 7