N-[2-(2,5-dimethylphenoxy)ethyl]-2-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-methylacetamide

• ChemBase编号: 742753
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S1(=O)(=O)CC(N(CC(=O)N(CCOc2c(ccc(c2)C)C)C)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CC(=O)N(CCOc1cc(C)ccc1C)C
• InChI: InChI=1S/C18H28N2O4S/c1-14-5-6-15(2)17(11-14)24-9-8-19(3)18(21)12-20(4)16-7-10-25(22,23)13-16/h5-6,11,16H,7-10,12-13H2,1-4H3
• InChIKey: OBIMCPNMSOBDFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenoxy)ethyl]-2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-methylacetamide
• IUPAC传统名: N-[2-(2,5-dimethylphenoxy)ethyl]-2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-methylacetamide
• 别名: N-[2-(2,5-dimethylphenoxy)ethyl]-2-[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47548983
• LogD (pH = 7.4): 0.75451785
• Log P: 0.7595383
• 摩尔折射率: 98.8739 cm^3
• 极化性: 39.148193 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.67
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7