N-methyl-2-[methyl({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amino]propanamide

• ChemBase编号: 858599
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(ncc(s1)CN(C(C(=O)NC)C)C)c1c(C)cccc1
• Canonical SMILES: CNC(=O)C(N(Cc1cnc(s1)c1ccccc1C)C)C
• InChI: InChI=1S/C16H21N3OS/c1-11-7-5-6-8-14(11)16-18-9-13(21-16)10-19(4)12(2)15(20)17-3/h5-9,12H,10H2,1-4H3,(H,17,20)
• InChIKey: DFGZWKFTFWDTIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amino]propanamide
• IUPAC传统名: N-methyl-2-[methyl({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amino]propanamide
• 别名: N-methyl-2-(methyl{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amino)propanamide

理论计算性质

JChem

• Acid pKa: 15.276883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2617521
• LogD (pH = 7.4): 2.579901
• Log P: 2.7075474
• 摩尔折射率: 97.0334 cm^3
• 极化性: 33.924908 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.96
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5