5-(2,4-difluorophenoxymethyl)-N-methyl-N-[4-(morpholin-4-yl)butyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 483248
• 分子式: C20H25F2N3O4
• 平均质量: 409.4270064
• 单一同位素质量: 409.18131274
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(CCCCN1CCOCC1)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N(CCCCN1CCOCC1)C
• InChI: InChI=1S/C20H25F2N3O4/c1-24(6-2-3-7-25-8-10-27-11-9-25)20(26)18-13-16(29-23-18)14-28-19-5-4-15(21)12-17(19)22/h4-5,12-13H,2-3,6-11,14H2,1H3
• InChIKey: WGZQPZMTYGHXMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-methyl-N-[4-(morpholin-4-yl)butyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-methyl-N-[4-(morpholin-4-yl)butyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-methyl-N-[4-(4-morpholinyl)butyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3461588
• LogD (pH = 7.4): 1.9049698
• Log P: 2.1713073
• 摩尔折射率: 103.9895 cm^3
• 极化性: 38.825573 Å^3

Provided by Chembridge

• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.57