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

• ChemBase编号: 400067
• 分子式: C20H21ClN4O4
• 平均质量: 416.85814
• 单一同位素质量: 416.12513285
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C20H21ClN4O4/c1-25(10-13-7-17(23-22-13)12-3-4-12)20(26)18-9-15(29-24-18)11-28-19-6-5-14(27-2)8-16(19)21/h5-9,12H,3-4,10-11H2,1-2H3,(H,22,23)
• InChIKey: OHQQKQLUJDTKBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.06791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6881487
• LogD (pH = 7.4): 2.6882684
• Log P: 2.68827
• 摩尔折射率: 108.342 cm^3
• 极化性: 40.57936 Å^3
• 极化表面积: 93.48 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: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -5.68
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 7