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

• ChemBase编号: 631383
• 分子式: C19H23F2N3O4
• 平均质量: 395.4004264
• 单一同位素质量: 395.16566267
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)N(CCCN1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(c(c1)F)F)CCCN1CCOCC1
• InChI: InChI=1S/C19H23F2N3O4/c1-23(5-2-6-24-7-9-26-10-8-24)19(25)18-12-15(28-22-18)13-27-14-3-4-16(20)17(21)11-14/h3-4,11-12H,2,5-10,13H2,1H3
• InChIKey: HDTFNIBBYPYPIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29138413
• LogD (pH = 7.4): 1.5469257
• Log P: 1.6539446
• 摩尔折射率: 99.3449 cm^3
• 极化性: 37.00272 Å^3
• 极化表面积: 68.04 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: 0
• Log P: 1.95
• LOG S: -1.94
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 8