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

• ChemBase编号: 533189
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: c12c(c(n(c1CCCC2=O)CCc1ccccc1)C)CC(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-3-13-23-21(26)15-18-16(2)24(14-12-17-8-5-4-6-9-17)19-10-7-11-20(25)22(18)19/h3-6,8-9H,1,7,10-15H2,2H3,(H,23,26)
• InChIKey: UOOVDCKSKVPENH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[2-methyl-4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indol-3-yl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.490295
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3472056
• LogD (pH = 7.4): 3.3472056
• Log P: 3.3472056
• 摩尔折射率: 105.7202 cm^3
• 极化性: 39.786964 Å^3
• 极化表面积: 51.1 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: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.43
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 7