2-(2-methoxy-4-{[methyl(thian-4-yl)amino]methyl}phenoxy)acetamide

• ChemBase编号: 743966
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: N(Cc1cc(c(OCC(=O)N)cc1)OC)(C1CCSCC1)C
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)CN(C1CCSCC1)C
• InChI: InChI=1S/C16H24N2O3S/c1-18(13-5-7-22-8-6-13)10-12-3-4-14(15(9-12)20-2)21-11-16(17)19/h3-4,9,13H,5-8,10-11H2,1-2H3,(H2,17,19)
• InChIKey: UNGFCDBSDBOCIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-{[methyl(thian-4-yl)amino]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-methoxy-4-{[methyl(thian-4-yl)amino]methyl}phenoxy)acetamide
• 别名: 2-(2-methoxy-4-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.161023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1904128
• LogD (pH = 7.4): -0.74035877
• Log P: 1.123001
• 摩尔折射率: 89.887 cm^3
• 极化性: 35.16381 Å^3
• 极化表面积: 64.79 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.79
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 7