2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(oxan-4-ylmethyl)acetamide

• ChemBase编号: 655476
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCC1CCOCC1)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCC1CCOCC1
• InChI: InChI=1S/C24H28N2O3/c1-26-21-10-6-5-9-20(21)24(23(26)28,15-18-7-3-2-4-8-18)16-22(27)25-17-19-11-13-29-14-12-19/h2-10,19H,11-17H2,1H3,(H,25,27)
• InChIKey: GSTHGUASFBUWCM-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-(oxan-4-ylmethyl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(oxan-4-ylmethyl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.72209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5763366
• LogD (pH = 7.4): 2.5763366
• Log P: 2.5763366
• 摩尔折射率: 112.7511 cm^3
• 极化性: 43.655087 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.38
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6