2-[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(oxolan-3-yl)acetamide

• ChemBase编号: 329790
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c12c(c(n(c1CCCC2=O)CCc1ccccc1)C)CC(=O)NC1CCOC1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1)NC1COCC1
• InChI: InChI=1S/C23H28N2O3/c1-16-19(14-22(27)24-18-11-13-28-15-18)23-20(8-5-9-21(23)26)25(16)12-10-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-15H2,1H3,(H,24,27)
• InChIKey: PMXWOCVHIWHVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(oxolan-3-yl)acetamide
• IUPAC传统名: 2-[2-methyl-4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indol-3-yl]-N-(oxolan-3-yl)acetamide
• 别名: 2-[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(tetrahydrofuran-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.335308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5171824
• LogD (pH = 7.4): 2.5171824
• Log P: 2.5171824
• 摩尔折射率: 110.1676 cm^3
• 极化性: 41.82885 Å^3
• 极化表面积: 60.33 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: 1.78
• LOG S: -3.49
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6