N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 563073
• 分子式: C20H21NO3
• 平均质量: 323.38564
• 单一同位素质量: 323.15214354
• SMILES: N([C@@H]1c2c(C[C@@H]1O)cccc2)C(=O)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C20H21NO3/c1-13(2)12-24-16-8-5-7-15(10-16)20(23)21-19-17-9-4-3-6-14(17)11-18(19)22/h3-10,18-19,22H,1,11-12H2,2H3,(H,21,23)/t18-,19+/m0/s1
• InChIKey: OITJOENBXRIOHT-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

Provided by Chembridge

• Log P: 3.47
• LOG S: -4.52
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 93.4959 cm^3
• 极化性: 35.963055 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.272093
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0582957
• LogD (pH = 7.4): 3.0582957
• Log P: 3.0582957