4-(5-methyl-2-phenylfuran-3-carbonyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 486782
• 分子式: C16H17NO4S
• 平均质量: 319.37548
• 单一同位素质量: 319.08782903
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1CCS(=O)(=O)CC1
• Canonical SMILES: Cc1cc(c(o1)c1ccccc1)C(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H17NO4S/c1-12-11-14(15(21-12)13-5-3-2-4-6-13)16(18)17-7-9-22(19,20)10-8-17/h2-6,11H,7-10H2,1H3
• InChIKey: YKVRGKPUBPSVAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-2-phenylfuran-3-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-(5-methyl-2-phenylfuran-3-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-(5-methyl-2-phenyl-3-furoyl)thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.83862835
• LogD (pH = 7.4): 0.83862835
• Log P: 0.83862835
• 摩尔折射率: 83.2084 cm^3
• 极化性: 33.56547 Å^3
• 极化表面积: 67.59 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: 0.92
• LOG S: -2.31
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2