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

• ChemBase编号: 523238
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: n1(c2c(c(c1C)CC(=O)NC(COC)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: COCC(NC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)C
• InChI: InChI=1S/C22H28N2O3/c1-15(14-27-3)23-21(26)12-18-16(2)24(13-17-8-5-4-6-9-17)19-10-7-11-20(25)22(18)19/h4-6,8-9,15H,7,10-14H2,1-3H3,(H,23,26)
• InChIKey: SVPYMUAXFIFICM-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-(1-methoxypropan-2-yl)acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(1-methoxypropan-2-yl)acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(2-methoxy-1-methylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.433308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6968942
• LogD (pH = 7.4): 2.6968942
• Log P: 2.6968942
• 摩尔折射率: 107.2648 cm^3
• 极化性: 40.792355 Å^3
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.71
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6