5-(2-chloro-4-methoxyphenoxymethyl)-N-[2-(pyridin-3-yloxy)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 601094
• 分子式: C20H20ClN3O5
• 平均质量: 417.8429
• 单一同位素质量: 417.10914844
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C20H20ClN3O5/c1-13(28-15-4-3-7-22-11-15)10-23-20(25)18-9-16(29-24-18)12-27-19-6-5-14(26-2)8-17(19)21/h3-9,11,13H,10,12H2,1-2H3,(H,23,25)
• InChIKey: QTUIGICFLKDWDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[2-(pyridin-3-yloxy)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[2-(pyridin-3-yloxy)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[2-(3-pyridinyloxy)propyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.149567
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5062647
• LogD (pH = 7.4): 2.5731385
• Log P: 2.5740864
• 摩尔折射率: 106.1385 cm^3
• 极化性: 40.673683 Å^3
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.28
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 8