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

• ChemBase编号: 407563
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2
• InChI: InChI=1S/C22H23N3O3/c1-13(26)23-18-11-14-6-4-5-7-17(14)21(18)24-22(27)20-12-15-10-16(28-3)8-9-19(15)25(20)2/h4-10,12,18,21H,11H2,1-3H3,(H,23,26)(H,24,27)/t18-,21-/m1/s1
• InChIKey: XNBZNSXQCVEDEV-WIYYLYMNSA-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-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-[(1R,2R)-2-(acetylamino)-2,3-dihydro-1H-inden-1-yl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.286074
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0380886
• LogD (pH = 7.4): 2.0380886
• Log P: 2.0380886
• 摩尔折射率: 107.0132 cm^3
• 极化性: 41.923286 Å^3
• 极化表面积: 72.36 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: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.97
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4