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

• ChemBase编号: 614299
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1oncc1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)NCc1ccno1
• InChI: InChI=1S/C22H23N3O3/c1-15-18(12-21(27)23-13-17-10-11-24-28-17)22-19(8-5-9-20(22)26)25(15)14-16-6-3-2-4-7-16/h2-4,6-7,10-11H,5,8-9,12-14H2,1H3,(H,23,27)
• InChIKey: QQVGTZKFDJMMLW-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-(1,2-oxazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(1,2-oxazol-5-ylmethyl)acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(isoxazol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.384272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.336314
• LogD (pH = 7.4): 2.336314
• Log P: 2.3363144
• 摩尔折射率: 107.7346 cm^3
• 极化性: 40.157593 Å^3
• 极化表面积: 77.13 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: 1.58
• LOG S: -3.3
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 6