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

• ChemBase编号: 657598
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(c2c(oc1)ccc(c2)CC)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C21H24N2O4/c1-3-14-4-5-20-18(7-14)15(11-26-20)9-21(24)22-19-12-25-10-16(19)8-17-6-13(2)23-27-17/h4-7,11,16,19H,3,8-10,12H2,1-2H3,(H,22,24)/t16-,19+/m1/s1
• InChIKey: UYVREKWTSJUGPK-APWZRJJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.852744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3637674
• LogD (pH = 7.4): 2.3637726
• Log P: 2.3637729
• 摩尔折射率: 101.3553 cm^3
• 极化性: 39.70712 Å^3
• 极化表面积: 77.5 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.76
• 极化表面积: 77.5 Å^2
• 可自由旋转的化学键: 6