N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetamide

• ChemBase编号: 667665
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: N1(c2c(OCC1=O)ccc(c2)C)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(CN1C(=O)COc2c1cc(C)cc2)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H23N3O5/c1-12-3-4-18-17(5-12)23(20(25)11-27-18)8-19(24)21-16-10-26-9-14(16)7-15-6-13(2)22-28-15/h3-6,14,16H,7-11H2,1-2H3,(H,21,24)/t14-,16+/m1/s1
• InChIKey: FAAPVNRLSLAEEP-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.241735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24574463
• LogD (pH = 7.4): 0.24574932
• Log P: 0.24574995
• 摩尔折射率: 100.5732 cm^3
• 极化性: 38.404804 Å^3
• 极化表面积: 93.9 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: 6
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.79
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5