4-[2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 740851
• 分子式: C16H18N2O4S
• 平均质量: 334.39012
• 单一同位素质量: 334.09872807
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1CCS(=O)(=O)CC1
• Canonical SMILES: O=C(N1CCS(=O)(=O)CC1)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C16H18N2O4S/c1-12-10-15(19)13-4-2-3-5-14(13)18(12)11-16(20)17-6-8-23(21,22)9-7-17/h2-5,10H,6-9,11H2,1H3
• InChIKey: HFJVKZRKVMORGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[2-(2-methyl-4-oxoquinolin-1-yl)acetyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 1-[2-(1,1-dioxidothiomorpholin-4-yl)-2-oxoethyl]-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 16.975903
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.23331639
• LogD (pH = 7.4): -0.23331532
• Log P: -0.2333153
• 摩尔折射率: 88.3746 cm^3
• 极化性: 33.66397 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.02
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 2