2-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]acetamide

• ChemBase编号: 583473
• 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(Cc2ccc(cc2)C)CCOC)C)CC1
• Canonical SMILES: COCCN(C(=O)CN(C1CCS(=O)(=O)C1)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H28N2O4S/c1-15-4-6-16(7-5-15)12-20(9-10-24-3)18(21)13-19(2)17-8-11-25(22,23)14-17/h4-7,17H,8-14H2,1-3H3
• InChIKey: HMKFSQYHZFVPOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-(2-methoxyethyl)-N-[(4-methylphenyl)methyl]acetamide
• 别名: 2-[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]-N-(2-methoxyethyl)-N-(4-methylbenzyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.004040067
• LogD (pH = 7.4): 0.2745551
• Log P: 0.27956492
• 摩尔折射率: 98.9366 cm^3
• 极化性: 39.235065 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.0
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8