2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(furan-2-ylmethyl)acetamide

• ChemBase编号: 553825
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1occc1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)NCc1ccco1
• InChI: InChI=1S/C23H24N2O3/c1-16-19(13-22(27)24-14-18-9-6-12-28-18)23-20(10-5-11-21(23)26)25(16)15-17-7-3-2-4-8-17/h2-4,6-9,12H,5,10-11,13-15H2,1H3,(H,24,27)
• InChIKey: YDMLZRFNAOTSSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(furan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(furan-2-ylmethyl)acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(2-furylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.657519
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1120145
• LogD (pH = 7.4): 3.1120143
• Log P: 3.1120145
• 摩尔折射率: 108.806 cm^3
• 极化性: 41.031555 Å^3
• 极化表面积: 64.24 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: 3.35
• LOG S: -5.14
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 6