4-{[(2-hydroxyethyl)(3-methyl-1,1-dioxo-1λ6-thiolan-3-yl)amino]methyl}-2,6-dimethylphenyl acetate

• ChemBase编号: 618349
• 分子式: C18H27NO5S
• 平均质量: 369.47568
• 单一同位素质量: 369.16099397
• SMILES: S1(=O)(=O)CC(N(Cc2cc(c(c(c2)C)OC(=O)C)C)CCO)(CC1)C
• Canonical SMILES: OCCN(C1(C)CCS(=O)(=O)C1)Cc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C18H27NO5S/c1-13-9-16(10-14(2)17(13)24-15(3)21)11-19(6-7-20)18(4)5-8-25(22,23)12-18/h9-10,20H,5-8,11-12H2,1-4H3
• InChIKey: ORDPZEVXACSZDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-hydroxyethyl)(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)amino]methyl}-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-{[(2-hydroxyethyl)(3-methyl-1,1-dioxo-1λ^6-thiolan-3-yl)amino]methyl}-2,6-dimethylphenyl acetate
• 别名: 4-{[(2-hydroxyethyl)(3-methyl-1,1-dioxidotetrahydro-3-thienyl)amino]methyl}-2,6-dimethylphenyl acetate

理论计算性质

JChem

• Acid pKa: 15.591506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41775903
• LogD (pH = 7.4): 0.81801367
• Log P: 0.9193046
• 摩尔折射率: 97.297 cm^3
• 极化性: 38.63572 Å^3
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.91
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 7