5-(4-chloro-2-methoxyphenoxymethyl)-N-[2-methyl-2-(morpholin-4-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 352028
• 分子式: C20H26ClN3O5
• 平均质量: 423.89054
• 单一同位素质量: 423.15609863
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NCC(N1CCOCC1)(C)C
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H26ClN3O5/c1-20(2,24-6-8-27-9-7-24)13-22-19(25)16-11-15(29-23-16)12-28-17-5-4-14(21)10-18(17)26-3/h4-5,10-11H,6-9,12-13H2,1-3H3,(H,22,25)
• InChIKey: OBPAOULTANNRFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.158646
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4099436
• LogD (pH = 7.4): 2.198869
• Log P: 2.22843
• 摩尔折射率: 109.475 cm^3
• 极化性: 41.967655 Å^3
• 极化表面积: 86.06 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: 7
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.46
• 极化表面积: 86.06 Å^2
• 可自由旋转的化学键: 7