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

• ChemBase编号: 594634
• 分子式: C20H20ClN3O4
• 平均质量: 401.8435
• 单一同位素质量: 401.11423382
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1noc(c1)COc1ccc(cc1Cl)OC
• InChI: InChI=1S/C20H20ClN3O4/c1-3-17(13-6-8-22-9-7-13)23-20(25)18-11-15(28-24-18)12-27-19-5-4-14(26-2)10-16(19)21/h4-11,17H,3,12H2,1-2H3,(H,23,25)
• InChIKey: KDQMFSDVMIZRLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.246297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0688314
• LogD (pH = 7.4): 3.1754315
• Log P: 3.1770325
• 摩尔折射率: 104.7229 cm^3
• 极化性: 39.95081 Å^3
• 极化表面积: 86.48 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: 3.29
• LOG S: -5.05
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6