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

• ChemBase编号: 677684
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2onc(c2)C)COC1)c1cc2c(occ2)cc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc2c(c1)cco2
• InChI: InChI=1S/C18H18N2O4/c1-11-6-15(24-20-11)8-14-9-22-10-16(14)19-18(21)13-2-3-17-12(7-13)4-5-23-17/h2-7,14,16H,8-10H2,1H3,(H,19,21)/t14-,16+/m1/s1
• InChIKey: QRQHJTULGGSVIV-ZBFHGGJFSA-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]-1-benzofuran-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-benzofuran-5-carboxamide
• 别名: 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: 14.87932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4256119
• LogD (pH = 7.4): 1.4256173
• Log P: 1.4256173
• 摩尔折射率: 87.6617 cm^3
• 极化性: 34.058994 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: 1.52
• LOG S: -2.88
• 极化表面积: 77.5 Å^2
• 可自由旋转的化学键: 4