N-methyl-3-[N-methyl-1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)formamido]butanamide

• ChemBase编号: 718066
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)N(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1sc(nc1c1ccccc1)C)C)C
• InChI: InChI=1S/C17H21N3O2S/c1-11(10-14(21)18-3)20(4)17(22)16-15(19-12(2)23-16)13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3,(H,18,21)
• InChIKey: HQSIBMIAHBNQEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[N-methyl-1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)formamido]butanamide
• IUPAC传统名: N-methyl-3-[N-methyl-1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)formamido]butanamide
• 别名: N,2-dimethyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]-4-phenyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.524874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7669017
• LogD (pH = 7.4): 1.7669152
• Log P: 1.7669154
• 摩尔折射率: 91.0489 cm^3
• 极化性: 35.918716 Å^3
• 极化表面积: 62.3 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: 0.16
• LOG S: -3.06
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5