2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide

• ChemBase编号: 651623
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCc1ncc(nc1)C)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCc1ncc(nc1)C
• InChI: InChI=1S/C24H24N4O2/c1-17-14-26-19(15-25-17)16-27-22(29)13-24(12-18-8-4-3-5-9-18)20-10-6-7-11-21(20)28(2)23(24)30/h3-11,14-15H,12-13,16H2,1-2H3,(H,27,29)
• InChIKey: PBDQVNPFOHJDLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.092885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.656505
• LogD (pH = 7.4): 1.65652
• Log P: 1.6565201
• 摩尔折射率: 113.8257 cm^3
• 极化性: 44.047943 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.85
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6