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

• ChemBase编号: 369069
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c12c(n(c(c1CC(=O)NCc1n(ccn1)CC)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1nccn1CC
• InChI: InChI=1S/C22H32N4O2/c1-6-9-26-15(3)16(21-17(26)12-22(4,5)13-18(21)27)11-20(28)24-14-19-23-8-10-25(19)7-2/h8,10H,6-7,9,11-14H2,1-5H3,(H,24,28)
• InChIKey: PYXJNORSODTRLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.630831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7913128
• LogD (pH = 7.4): 2.311989
• Log P: 2.3288717
• 摩尔折射率: 112.0259 cm^3
• 极化性: 42.358635 Å^3
• 极化表面积: 68.92 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: 2.88
• LOG S: -5.75
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 4