N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(2-oxoazepan-1-yl)acetamide

• ChemBase编号: 769133
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(C(=O)CCCCC1)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(CN1CCCCCC1=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H25N3O4/c1-12-7-14(24-19-12)8-13-10-23-11-15(13)18-16(21)9-20-6-4-2-3-5-17(20)22/h7,13,15H,2-6,8-11H2,1H3,(H,18,21)/t13-,15+/m1/s1
• InChIKey: WLHIVKKCRZKNNQ-HIFRSBDPSA-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-(2-oxoazepan-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(2-oxoazepan-1-yl)acetamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-(2-oxoazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.501643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35315272
• LogD (pH = 7.4): -0.35314772
• Log P: -0.35314736
• 摩尔折射率: 87.9476 cm^3
• 极化性: 33.745327 Å^3
• 极化表面积: 84.67 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: -0.19
• LOG S: -2.79
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5