2-methyl-3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 443435
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: n1(c2c(c(c1C)CC(=O)N1CCSCC1)C(=O)CCC2)CC1OCCC1
• Canonical SMILES: O=C(N1CCSCC1)Cc1c(C)n(c2c1C(=O)CCC2)CC1CCCO1
• InChI: InChI=1S/C20H28N2O3S/c1-14-16(12-19(24)21-7-10-26-11-8-21)20-17(5-2-6-18(20)23)22(14)13-15-4-3-9-25-15/h15H,2-13H2,1H3
• InChIKey: WAFWXIHWLPCOES-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.6062454
• LogD (pH = 7.4): 1.6062454
• Log P: 1.6062454
• 摩尔折射率: 105.7014 cm^3
• 极化性: 40.183872 Å^3
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.0
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4