N,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 865143
• 分子式: C16H21N3O2S2
• 平均质量: 351.48684
• 单一同位素质量: 351.10751893
• SMILES: C(=O)(C(NC(=O)c1sccc1)(C)C)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(c1cccs1)NC(C(=O)N(CCc1scnc1C)C)(C)C
• InChI: InChI=1S/C16H21N3O2S2/c1-11-12(23-10-17-11)7-8-19(4)15(21)16(2,3)18-14(20)13-6-5-9-22-13/h5-6,9-10H,7-8H2,1-4H3,(H,18,20)
• InChIKey: OLWOGLMYRMOWLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(1,1-dimethyl-2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}-2-oxoethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.324642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0157754
• LogD (pH = 7.4): 2.016099
• Log P: 2.0161033
• 摩尔折射率: 92.8924 cm^3
• 极化性: 35.124496 Å^3
• 极化表面积: 62.3 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: 1.78
• LOG S: -3.29
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6