N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 456644
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2
• Canonical SMILES: CC(=O)N[C@@H]1Cc2c([C@H]1NC(=O)c1noc(c1)c1ccccc1)cccc2
• InChI: InChI=1S/C21H19N3O3/c1-13(25)22-17-11-15-9-5-6-10-16(15)20(17)23-21(26)18-12-19(27-24-18)14-7-3-2-4-8-14/h2-10,12,17,20H,11H2,1H3,(H,22,25)(H,23,26)/t17-,20-/m1/s1
• InChIKey: XYULGXQLCGJYFV-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-[(1R,2R)-2-(acetylamino)-2,3-dihydro-1H-inden-1-yl]-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.43447
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.270943
• LogD (pH = 7.4): 2.2709394
• Log P: 2.270943
• 摩尔折射率: 100.773 cm^3
• 极化性: 39.383 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.77
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 4