2-methyl-3-[2-(morpholin-4-yl)-2-oxoethyl]-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 507215
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c1(c2c(n(c1C)CCc1ccccc1)CCCC2=O)CC(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-17-19(16-22(27)24-12-14-28-15-13-24)23-20(8-5-9-21(23)26)25(17)11-10-18-6-3-2-4-7-18/h2-4,6-7H,5,8-16H2,1H3
• InChIKey: QYVYCEFLNQBGNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[2-(morpholin-4-yl)-2-oxoethyl]-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 2-methyl-3-[2-(morpholin-4-yl)-2-oxoethyl]-1-(2-phenylethyl)-6,7-dihydro-5H-indol-4-one
• 别名: 2-methyl-3-[2-(4-morpholinyl)-2-oxoethyl]-1-(2-phenylethyl)-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 16.282072
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6211314
• LogD (pH = 7.4): 2.6211314
• Log P: 2.6211314
• 摩尔折射率: 110.5287 cm^3
• 极化性: 41.82885 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: 4.06
• LOG S: -4.16
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5