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

• ChemBase编号: 860502
• 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)Cl)OC)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1noc(c1)COc1ccc(cc1OC)Cl
• InChI: InChI=1S/C20H20ClN3O4/c1-3-16(13-6-8-22-9-7-13)23-20(25)17-11-15(28-24-17)12-27-18-5-4-14(21)10-19(18)26-2/h4-11,16H,3,12H2,1-2H3,(H,23,25)
• InChIKey: LFOULKFDBOFBBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.246294
• 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: 39.927074 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: 3.17
• LOG S: -4.94
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6