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

• ChemBase编号: 834403
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2onc(c2)C)COC1)c1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C19H20N2O4/c1-11-5-16(25-21-11)8-15-9-23-10-17(15)20-19(22)13-3-4-18-14(7-13)6-12(2)24-18/h3-7,15,17H,8-10H2,1-2H3,(H,20,22)/t15-,17+/m1/s1
• InChIKey: IVWRQLOAIOVHNX-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6251732
• LogD (pH = 7.4): 1.6251786
• Log P: 1.6251787
• 摩尔折射率: 92.8114 cm^3
• 极化性: 35.81956 Å^3
• 极化表面积: 77.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.37
• 极化表面积: 77.5 Å^2
• 可自由旋转的化学键: 4