N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-1-benzofuran-7-carboxamide

• ChemBase编号: 643287
• 分子式: C19H17NO3
• 平均质量: 307.34318
• 单一同位素质量: 307.12084341
• SMILES: c1(C(=O)N[C@@H]2c3c(C[C@H]2O)cccc3)c2oc(cc2ccc1)C
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1NC(=O)c1cccc3c1oc(c3)C)cccc2
• InChI: InChI=1S/C19H17NO3/c1-11-9-13-6-4-8-15(18(13)23-11)19(22)20-17-14-7-3-2-5-12(14)10-16(17)21/h2-9,16-17,21H,10H2,1H3,(H,20,22)/t16-,17-/m1/s1
• InChIKey: LYOQOFQQATZZGO-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-1-benzofuran-7-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-1-benzofuran-7-carboxamide
• 别名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.331475
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6000407
• LogD (pH = 7.4): 2.6000407
• Log P: 2.6000407
• 摩尔折射率: 87.5788 cm^3
• 极化性: 34.3116 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.84
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2