3-{[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl](ethyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 519319
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: S1(=O)(=O)CC(N(CC(=O)N2c3c(OCC2)cccc3)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)CC(=O)N1CCOc2c1cccc2
• InChI: InChI=1S/C16H22N2O4S/c1-2-17(13-7-10-23(20,21)12-13)11-16(19)18-8-9-22-15-6-4-3-5-14(15)18/h3-6,13H,2,7-12H2,1H3
• InChIKey: WFHYYIKOECCOQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• 别名: N-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-N-ethyltetrahydro-3-thiophenamine 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 17.480526
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.45218468
• LogD (pH = 7.4): -0.22950965
• Log P: -0.2257839
• 摩尔折射率: 87.2597 cm^3
• 极化性: 34.894306 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.79
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4