N-(1,3-benzoxazol-2-ylmethyl)-5-(2-chloro-4-fluorophenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 332037
• 分子式: C20H15ClFN3O4
• 平均质量: 415.8022032
• 单一同位素质量: 415.07351188
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1nc2c(o1)cccc2)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(Cc1nc2c(o1)cccc2)C
• InChI: InChI=1S/C20H15ClFN3O4/c1-25(10-19-23-15-4-2-3-5-18(15)28-19)20(26)16-9-13(29-24-16)11-27-17-7-6-12(22)8-14(17)21/h2-9H,10-11H2,1H3
• InChIKey: UYCTVFHZDJAZAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3994424
• LogD (pH = 7.4): 3.3994427
• Log P: 3.3994427
• 摩尔折射率: 102.579 cm^3
• 极化性: 39.691967 Å^3
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.68
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6