4-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 336638
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S1(=O)(=O)CCN(C(=O)c2noc(c2)CN(Cc2ccccc2)C)CC1
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H21N3O4S/c1-19(12-14-5-3-2-4-6-14)13-15-11-16(18-24-15)17(21)20-7-9-25(22,23)10-8-20/h2-6,11H,7-10,12-13H2,1H3
• InChIKey: XDGAKCVVJYDWCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• 别名: N-benzyl-1-{3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]isoxazol-5-yl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.11825593
• LogD (pH = 7.4): 0.26009408
• Log P: 0.26786178
• 摩尔折射率: 94.6344 cm^3
• 极化性: 36.661854 Å^3
• 极化表面积: 83.72 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: 6
• 质子供体: 0
• Log P: -1.45
• LOG S: -1.92
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5