N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

• ChemBase编号: 570998
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c12c(c(co1)CC(=O)N[C@@H]1[C@H](Cc3onc(c3)C)COC1)c(cc(c2C)C)C
• Canonical SMILES: O=C(Cc1coc2c1c(C)cc(c2C)C)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C22H26N2O4/c1-12-5-13(2)21-17(10-27-22(21)15(12)4)8-20(25)23-19-11-26-9-16(19)7-18-6-14(3)24-28-18/h5-6,10,16,19H,7-9,11H2,1-4H3,(H,23,25)/t16-,19+/m1/s1
• InChIKey: INUDUAHFTRJNMV-APWZRJJASA-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-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.941907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9460416
• LogD (pH = 7.4): 2.9460468
• Log P: 2.9460468
• 摩尔折射率: 106.8367 cm^3
• 极化性: 41.39306 Å^3
• 极化表面积: 77.5 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.19
• 极化表面积: 77.5 Å^2
• 可自由旋转的化学键: 5