4-[(3-phenoxyphenyl)methyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 443757
• 分子式: C16H17NO4S
• 平均质量: 319.37548
• 单一同位素质量: 319.08782903
• SMILES: S1(=O)(=O)N(Cc2cc(Oc3ccccc3)ccc2)CCOC1
• Canonical SMILES: O=S1(=O)COCCN1Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C16H17NO4S/c18-22(19)13-20-10-9-17(22)12-14-5-4-8-16(11-14)21-15-6-2-1-3-7-15/h1-8,11H,9-10,12-13H2
• InChIKey: ODUMRISMZAWNBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-phenoxyphenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[(3-phenoxyphenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-(3-phenoxybenzyl)-1,3,4-oxathiazinane 3,3-dioxide

理论计算性质

JChem

• Acid pKa: 19.04257
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0272427
• LogD (pH = 7.4): 2.0272427
• Log P: 2.0272427
• 摩尔折射率: 83.1559 cm^3
• 极化性: 33.30296 Å^3
• 极化表面积: 55.84 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: 0
• Log P: 2.77
• LOG S: -3.65
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4