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

• ChemBase编号: 327353
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: c1(c2c(n(c1C)CCCC)CCCC2=O)CC(=O)N(C1CCOCC1)C
• Canonical SMILES: CCCCn1c(C)c(c2c1CCCC2=O)CC(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C21H32N2O3/c1-4-5-11-23-15(2)17(21-18(23)7-6-8-19(21)24)14-20(25)22(3)16-9-12-26-13-10-16/h16H,4-14H2,1-3H3
• InChIKey: SEGWIZPILWODIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-methyl-N-(oxan-4-yl)acetamide
• IUPAC传统名: 2-(1-butyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-methyl-N-(oxan-4-yl)acetamide
• 别名: 2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-methyl-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.282333
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1115825
• LogD (pH = 7.4): 2.1115828
• Log P: 2.1115828
• 摩尔折射率: 104.4357 cm^3
• 极化性: 39.681225 Å^3
• 极化表面积: 51.54 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: 0
• Log P: 1.87
• LOG S: -3.97
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4