5-(2,6-difluorophenoxymethyl)-N-methyl-N-[3-(morpholin-4-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 838991
• 分子式: C19H23F2N3O4
• 平均质量: 395.4004264
• 单一同位素质量: 395.16566267
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(CCCN1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1c(F)cccc1F)CCCN1CCOCC1
• InChI: InChI=1S/C19H23F2N3O4/c1-23(6-3-7-24-8-10-26-11-9-24)19(25)17-12-14(28-22-17)13-27-18-15(20)4-2-5-16(18)21/h2,4-5,12H,3,6-11,13H2,1H3
• InChIKey: YSZXCGPBGFNLBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-[3-(morpholin-4-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-methyl-N-[3-(morpholin-4-yl)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-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): 0.29138446
• LogD (pH = 7.4): 1.5469258
• Log P: 1.6539446
• 摩尔折射率: 99.3449 cm^3
• 极化性: 37.005573 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: 1.62
• LOG S: -1.98
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 8