N-methyl-2-(oxan-2-ylmethoxy)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 696831
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1c(cc(o1)CN(C(=O)COCC1OCCCC1)C)c1cnccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1cccnc1)C)COCC1CCCCO1
• InChI: InChI=1S/C18H23N3O4/c1-21(18(22)13-23-12-15-6-2-3-8-24-15)11-16-9-17(20-25-16)14-5-4-7-19-10-14/h4-5,7,9-10,15H,2-3,6,8,11-13H2,1H3
• InChIKey: OUMCAFCDMCXNOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(oxan-2-ylmethoxy)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(oxan-2-ylmethoxy)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-2-(tetrahydro-2H-pyran-2-ylmethoxy)acetamide

理论计算性质

JChem

• Acid pKa: 19.787039
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.91450834
• LogD (pH = 7.4): 0.9303166
• Log P: 0.93052286
• 摩尔折射率: 92.1078 cm^3
• 极化性: 36.656452 Å^3
• 极化表面积: 77.69 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: 0
• Log P: -0.2
• LOG S: -2.86
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7