4-[(5,6,7-trimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 473023
• 分子式: C17H22N2O6S
• 平均质量: 382.43138
• 单一同位素质量: 382.11985743
• SMILES: S1(=O)(=O)CCN(Cc2cc3c([nH]c2=O)cc(c(c3OC)OC)OC)CC1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN1CCS(=O)(=O)CC1)c(=O)[nH]2
• InChI: InChI=1S/C17H22N2O6S/c1-23-14-9-13-12(15(24-2)16(14)25-3)8-11(17(20)18-13)10-19-4-6-26(21,22)7-5-19/h8-9H,4-7,10H2,1-3H3,(H,18,20)
• InChIKey: LLFTZZRULSXEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5,6,7-trimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[(5,6,7-trimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 3-[(1,1-dioxidothiomorpholin-4-yl)methyl]-5,6,7-trimethoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.366744
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.3925138
• LogD (pH = 7.4): -0.39199585
• Log P: -0.39198878
• 摩尔折射率: 98.1292 cm^3
• 极化性: 37.97447 Å^3
• 极化表面积: 94.17 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: 7
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.66
• 极化表面积: 97.93 Å^2
• 可自由旋转的化学键: 5