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

• ChemBase编号: 658554
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(noc(c1)CCC)C(=O)N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2
• Canonical SMILES: CCCc1onc(c1)C(=O)N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2
• InChI: InChI=1S/C18H21N3O3/c1-3-6-13-10-16(21-24-13)18(23)20-17-14-8-5-4-7-12(14)9-15(17)19-11(2)22/h4-5,7-8,10,15,17H,3,6,9H2,1-2H3,(H,19,22)(H,20,23)/t15-,17-/m1/s1
• InChIKey: QSJHQOVOXNNMKB-NVXWUHKLSA-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-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-[(1R,2R)-2-(acetylamino)-2,3-dihydro-1H-inden-1-yl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.258052
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8703687
• LogD (pH = 7.4): 1.8703635
• Log P: 1.8703688
• 摩尔折射率: 90.034 cm^3
• 极化性: 33.903957 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.18
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5