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

• ChemBase编号: 485861
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(C1(c2ccccc2)CCCCC1)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)C1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-16-12-19(27-24-16)13-17-14-26-15-20(17)23-21(25)22(10-6-3-7-11-22)18-8-4-2-5-9-18/h2,4-5,8-9,12,17,20H,3,6-7,10-11,13-15H2,1H3,(H,23,25)/t17-,20+/m1/s1
• InChIKey: KNTITQVJNYLUBH-XLIONFOSSA-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]-1-phenylcyclohexane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-phenylcyclohexane-1-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1-phenylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.892798
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2156339
• LogD (pH = 7.4): 3.2156398
• Log P: 3.21564
• 摩尔折射率: 103.9483 cm^3
• 极化性: 40.206146 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5