N-(2,4-dimethylphenyl)-2-[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amino]acetamide

• ChemBase编号: 783729
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: n1c(scc1CN(CC(=O)Nc1c(cc(cc1)C)C)C)C(C)C
• Canonical SMILES: CN(Cc1csc(n1)C(C)C)CC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C18H25N3OS/c1-12(2)18-19-15(11-23-18)9-21(5)10-17(22)20-16-7-6-13(3)8-14(16)4/h6-8,11-12H,9-10H2,1-5H3,(H,20,22)
• InChIKey: FPJKJBIUSHUFSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-2-[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amino]acetamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-2-{[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino}acetamide
• 别名: N-(2,4-dimethylphenyl)-2-[[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.949219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7387805
• LogD (pH = 7.4): 3.9569914
• Log P: 3.960622
• 摩尔折射率: 97.3733 cm^3
• 极化性: 36.753426 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.31
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6