N-[(2,6-difluoro-3-methylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 634996
• 分子式: C17H19F2N3O3
• 平均质量: 351.3478664
• 单一同位素质量: 351.13944792
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCc1c(c(ccc1F)C)F
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C17H19F2N3O3/c1-11-2-3-14(18)13(16(11)19)9-20-17(23)15-8-12(25-21-15)10-22-4-6-24-7-5-22/h2-3,8H,4-7,9-10H2,1H3,(H,20,23)
• InChIKey: XIHJCWOGZJHXTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2,6-difluoro-3-methylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(2,6-difluoro-3-methylbenzyl)-5-(4-morpholinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.64324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7932808
• LogD (pH = 7.4): 1.9615035
• Log P: 1.9641538
• 摩尔折射率: 88.6844 cm^3
• 极化性: 32.55513 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.03
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5