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

• ChemBase编号: 404479
• 分子式: C15H17NO3S
• 平均质量: 291.36538
• 单一同位素质量: 291.09291441
• SMILES: S1(=O)(=O)N(Cc2c3c(c(cc2)C)cccc3)CCOC1
• Canonical SMILES: Cc1ccc(c2c1cccc2)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C15H17NO3S/c1-12-6-7-13(15-5-3-2-4-14(12)15)10-16-8-9-19-11-20(16,17)18/h2-7H,8-11H2,1H3
• InChIKey: BNBLWZGQCYGJBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylnaphthalen-1-yl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[(4-methylnaphthalen-1-yl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-[(4-methyl-1-naphthyl)methyl]-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): 2.0298536
• LogD (pH = 7.4): 2.0298536
• Log P: 2.0298536
• 摩尔折射率: 78.4065 cm^3
• 极化性: 32.225452 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.17
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2