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

• ChemBase编号: 467091
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: n1(c2c(c(c1C)CC(=O)N(C1CCCCC1)C)C(=O)CCC2)CC1OCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)C)Cc1c(C)n(c2c1C(=O)CCC2)CC1CCCO1
• InChI: InChI=1S/C23H34N2O3/c1-16-19(14-22(27)24(2)17-8-4-3-5-9-17)23-20(11-6-12-21(23)26)25(16)15-18-10-7-13-28-18/h17-18H,3-15H2,1-2H3
• InChIKey: UVFPFFWXDGVOBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-methyl-2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: N-cyclohexyl-N-methyl-2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-indol-3-yl]acetamide
• 别名: N-cyclohexyl-N-methyl-2-[2-methyl-4-oxo-1-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.280252
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.044357
• LogD (pH = 7.4): 3.0443573
• Log P: 3.0443573
• 摩尔折射率: 111.3555 cm^3
• 极化性: 42.6349 Å^3
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.97
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5