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

• ChemBase编号: 479602
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: [C@H]1(NC(=O)c2cc3cc(oc3cc2)C)[C@H](NC(=O)C)Cc2c1cccc2
• Canonical SMILES: CC(=O)N[C@@H]1Cc2c([C@H]1NC(=O)c1ccc3c(c1)cc(o3)C)cccc2
• InChI: InChI=1S/C21H20N2O3/c1-12-9-16-10-15(7-8-19(16)26-12)21(25)23-20-17-6-4-3-5-14(17)11-18(20)22-13(2)24/h3-10,18,20H,11H2,1-2H3,(H,22,24)(H,23,25)/t18-,20-/m1/s1
• InChIKey: WPVKHMYEIHVVPV-UYAOXDASSA-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]-2-methyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-2-methyl-1-benzofuran-5-carboxamide
• 别名: N-[(1R,2R)-2-(acetylamino)-2,3-dihydro-1H-inden-1-yl]-2-methyl-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.7156725
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3120053
• LogD (pH = 7.4): 2.3120055
• Log P: 2.3120055
• 摩尔折射率: 98.6801 cm^3
• 极化性: 38.576454 Å^3
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.64
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 3