3-({3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]morpholin-4-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 511718
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1C(CC(=O)N2CCSCC2)COCC1
• Canonical SMILES: O=C(N1CCSCC1)CC1COCCN1Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C20H25N3O3S/c24-19(22-6-9-27-10-7-22)12-17-14-26-8-5-23(17)13-16-11-15-3-1-2-4-18(15)21-20(16)25/h1-4,11,17H,5-10,12-14H2,(H,21,25)
• InChIKey: LBNOAXWQCAFTEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]morpholin-4-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({3-[2-oxo-2-(thiomorpholin-4-yl)ethyl]morpholin-4-yl}methyl)-1H-quinolin-2-one
• 别名: 3-({3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-4-morpholinyl}methyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.555611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41039032
• LogD (pH = 7.4): 0.8652814
• Log P: 0.9784992
• 摩尔折射率: 109.6422 cm^3
• 极化性: 41.446953 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.23
• LOG S: -3.08
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4