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

• ChemBase编号: 589016
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: n1(c2c(c(c1C)CC(=O)NCCN1C(=O)OCC1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)NCCN1CCOC1=O
• InChI: InChI=1S/C23H27N3O4/c1-16-18(14-21(28)24-10-11-25-12-13-30-23(25)29)22-19(8-5-9-20(22)27)26(16)15-17-6-3-2-4-7-17/h2-4,6-7H,5,8-15H2,1H3,(H,24,28)
• InChIKey: DGKSYYRMSPKUES-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-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.399111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0205998
• LogD (pH = 7.4): 2.0205998
• Log P: 2.0205998
• 摩尔折射率: 113.7474 cm^3
• 极化性: 43.13519 Å^3
• 极化表面积: 80.64 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.58
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7