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

• ChemBase编号: 345645
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)Cc2ccc(c3ccccc3)cc2)COC1
• Canonical SMILES: O=C(Cc1ccc(cc1)c1ccccc1)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C23H24N2O3/c1-16-11-21(28-25-16)13-20-14-27-15-22(20)24-23(26)12-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-11,20,22H,12-15H2,1H3,(H,24,26)/t20-,22+/m1/s1
• InChIKey: YTQCEBXTQXCNNI-IRLDBZIGSA-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-(4-phenylphenyl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4-phenylphenyl)acetamide
• 别名: 2-biphenyl-4-yl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.145409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8938794
• LogD (pH = 7.4): 2.8938847
• Log P: 2.8938847
• 摩尔折射率: 108.0082 cm^3
• 极化性: 42.67519 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.08
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6