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

• ChemBase编号: 472942
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CN2CCCCCC2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CN1CCCCCC1
• InChI: InChI=1S/C17H27N3O3/c1-13-8-15(23-19-13)9-14-11-22-12-16(14)18-17(21)10-20-6-4-2-3-5-7-20/h8,14,16H,2-7,9-12H2,1H3,(H,18,21)/t14-,16+/m1/s1
• InChIKey: VAKDWLUQRWOIHT-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7905945
• LogD (pH = 7.4): -0.03731628
• Log P: 0.5987528
• 摩尔折射率: 88.3221 cm^3
• 极化性: 34.0065 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.684816

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.81
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5