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

• ChemBase编号: 847127
• 分子式: C14H22N2O3S2
• 平均质量: 330.46608
• 单一同位素质量: 330.10718457
• SMILES: S1(=O)(=O)CC(N(CC(=O)N(Cc2c(ccs2)C)C)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CC(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C14H22N2O3S2/c1-11-4-6-20-13(11)8-16(3)14(17)9-15(2)12-5-7-21(18,19)10-12/h4,6,12H,5,7-10H2,1-3H3
• InChIKey: DFAMFZICOLUNEE-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-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]-N-methyl-N-[(3-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.044411004
• LogD (pH = 7.4): 0.2344065
• Log P: 0.23942178
• 摩尔折射率: 84.783 cm^3
• 极化性: 33.543453 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.06
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5