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

• ChemBase编号: 494763
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2onc(c2)C)COC1)c1cc(c2occc2)ccc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C20H20N2O4/c1-13-8-17(26-22-13)10-16-11-24-12-18(16)21-20(23)15-5-2-4-14(9-15)19-6-3-7-25-19/h2-9,16,18H,10-12H2,1H3,(H,21,23)/t16-,18+/m1/s1
• InChIKey: DLUODXFZRRMMSO-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.936021
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9739605
• LogD (pH = 7.4): 1.9739659
• Log P: 1.973966
• 摩尔折射率: 96.3477 cm^3
• 极化性: 37.487106 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: 2.14
• LOG S: -3.6
• 极化表面积: 77.5 Å^2
• 可自由旋转的化学键: 5