2-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-benzofuran-7-carboxamide

• ChemBase编号: 545081
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: c1(c2oc(cc2ccc1)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C19H20N2O4/c1-11-6-15(25-21-11)8-14-9-23-10-17(14)20-19(22)16-5-3-4-13-7-12(2)24-18(13)16/h3-7,14,17H,8-10H2,1-2H3,(H,20,22)/t14-,17+/m1/s1
• InChIKey: UXOPWTQQHLZLHY-PBHICJAKSA-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-7-carboxamide
• IUPAC传统名: 2-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-benzofuran-7-carboxamide
• 别名: 2-methyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 15.450821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6251733
• LogD (pH = 7.4): 1.6251786
• Log P: 1.6251787
• 摩尔折射率: 92.8114 cm^3
• 极化性: 35.824463 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