N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(oxan-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 667203
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C19H25N3O4/c1-14-3-4-16(12-20-14)25-13-17-11-18(21-26-17)19(23)22(2)8-5-15-6-9-24-10-7-15/h3-4,11-12,15H,5-10,13H2,1-2H3
• InChIKey: DOLGBCUFCLFUJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(oxan-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(oxan-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0018243
• LogD (pH = 7.4): 1.2070996
• Log P: 1.2105365
• 摩尔折射率: 97.3592 cm^3
• 极化性: 36.874207 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: 1.07
• LOG S: -3.18
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7