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

• ChemBase编号: 756263
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: n1(c2c(c(c1C)CC(=O)NCC1(COC1)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)NCC1(C)COC1
• InChI: InChI=1S/C23H28N2O3/c1-16-18(11-21(27)24-13-23(2)14-28-15-23)22-19(9-6-10-20(22)26)25(16)12-17-7-4-3-5-8-17/h3-5,7-8H,6,9-15H2,1-2H3,(H,24,27)
• InChIKey: RPKUAJSWUKBNSK-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-[(3-methyloxetan-3-yl)methyl]acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-[(3-methyloxetan-3-yl)methyl]acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[(3-methyloxetan-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.539731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5497599
• LogD (pH = 7.4): 2.5497599
• Log P: 2.5497599
• 摩尔折射率: 109.9841 cm^3
• 极化性: 41.90568 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: 2.0
• LOG S: -3.68
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6