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

• ChemBase编号: 685364
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: n1(c2c(c(c1C)CC(=O)NCC1(COC1)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCC1(C)COC1)C
• InChI: InChI=1S/C22H34N2O3/c1-14(2)10-24-15(3)16(7-19(26)23-11-22(6)12-27-13-22)20-17(24)8-21(4,5)9-18(20)25/h14H,7-13H2,1-6H3,(H,23,26)
• InChIKey: NCNYNKWQMPJQCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyloxetan-3-yl)methyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: N-[(3-methyloxetan-3-yl)methyl]-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• 别名: 2-(1-isobutyl-2,6,6-trimethyl-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: 15.805331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6566563
• LogD (pH = 7.4): 2.6566563
• Log P: 2.6566563
• 摩尔折射率: 108.1394 cm^3
• 极化性: 41.521004 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: 2.93
• LOG S: -4.43
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6