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

• ChemBase编号: 777405
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: C(=O)(c1c(c2cc(ccc2)C)cccc1)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1cccc(c1)c1ccccc1C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C23H24N2O3/c1-15-6-5-7-17(10-15)20-8-3-4-9-21(20)23(26)24-22-14-27-13-18(22)12-19-11-16(2)25-28-19/h3-11,18,22H,12-14H2,1-2H3,(H,24,26)/t18-,22+/m1/s1
• InChIKey: BYANBPIFOUXSJB-GCJKJVERSA-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-(3-methylphenyl)benzamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(3-methylphenyl)benzamide
• 别名: 3'-methyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}biphenyl-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.527795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4271352
• LogD (pH = 7.4): 3.4271407
• Log P: 3.4271407
• 摩尔折射率: 108.998 cm^3
• 极化性: 42.382687 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: 2.98
• LOG S: -4.49
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5