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

• ChemBase编号: 411445
• 分子式: C21H25F2N3O4
• 平均质量: 421.4377064
• 单一同位素质量: 421.18131274
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C21H25F2N3O4/c22-16-4-3-5-17(23)19(16)29-13-15-12-18(25-30-15)20(27)24-14-21(6-1-2-7-21)26-8-10-28-11-9-26/h3-5,12H,1-2,6-11,13-14H2,(H,24,27)
• InChIKey: QORWUAQYOWFFRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-{[1-(4-morpholinyl)cyclopentyl]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.15839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4140309
• LogD (pH = 7.4): 2.5679343
• Log P: 2.6487794
• 摩尔折射率: 105.8856 cm^3
• 极化性: 39.942085 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.26
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7