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

• ChemBase编号: 518145
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H22N2O5/c1-11-6-15(27-22-11)7-13-9-25-10-17(13)21-20(23)19-12(2)16-5-4-14(24-3)8-18(16)26-19/h4-6,8,13,17H,7,9-10H2,1-3H3,(H,21,23)/t13-,17+/m1/s1
• InChIKey: UMKXKEPXDRZNBL-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-3-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-3-methyl-N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.180472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7013633
• LogD (pH = 7.4): 1.7013686
• Log P: 1.7013686
• 摩尔折射率: 99.0436 cm^3
• 极化性: 38.36136 Å^3
• 极化表面积: 86.73 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: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.8
• 极化表面积: 86.73 Å^2
• 可自由旋转的化学键: 5