2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase编号: 666933
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)COc2c(nc(cc2)C)CC)COC1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H25N3O4/c1-4-16-18(6-5-12(2)20-16)25-11-19(23)21-17-10-24-9-14(17)8-15-7-13(3)22-26-15/h5-7,14,17H,4,8-11H2,1-3H3,(H,21,23)/t14-,17+/m1/s1
• InChIKey: MYYINLGGJPPRQY-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 12.858563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.059856582
• LogD (pH = 7.4): 0.6574463
• Log P: 0.67482686
• 摩尔折射率: 95.7652 cm^3
• 极化性: 36.926426 Å^3
• 极化表面积: 86.48 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: 1.62
• LOG S: -3.2
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7