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

• ChemBase编号: 686317
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)CC23CC4(CC(C3)CC(C2)C4)O)COC1
• Canonical SMILES: O=C(CC12CC3CC(C1)CC(C2)(C3)O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C21H30N2O4/c1-13-2-17(27-23-13)4-16-10-26-11-18(16)22-19(24)9-20-5-14-3-15(6-20)8-21(25,7-14)12-20/h2,14-16,18,25H,3-12H2,1H3,(H,22,24)/t14?,15?,16-,18+,20?,21?/m1/s1
• InChIKey: HGFXBSQUHZQQMY-JZMJOZGFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1091385
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6328619
• LogD (pH = 7.4): 0.6328685
• Log P: 0.6328686
• 摩尔折射率: 100.126 cm^3
• 极化性: 39.027065 Å^3
• 极化表面积: 84.59 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: 2
• Log P: 0.68
• LOG S: -2.51
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5