5-(2-chloro-4-fluorophenoxymethyl)-N-[3-(1H-indazol-1-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 781564
• 分子式: C21H18ClFN4O3
• 平均质量: 428.8440232
• 单一同位素质量: 428.10514636
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C21H18ClFN4O3/c22-17-10-15(23)6-7-20(17)29-13-16-11-18(26-30-16)21(28)24-8-3-9-27-19-5-2-1-4-14(19)12-25-27/h1-2,4-7,10-12H,3,8-9,13H2,(H,24,28)
• InChIKey: KOCGZNPTNPMLHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-[3-(1H-indazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-[3-(indazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-(1H-indazol-1-yl)propyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.179798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3399124
• LogD (pH = 7.4): 3.3399196
• Log P: 3.339926
• 摩尔折射率: 121.2631 cm^3
• 极化性: 42.298054 Å^3
• 极化表面积: 82.18 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: 4.15
• LOG S: -7.14
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8