2-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 562163
• 分子式: C16H20N2O2S2
• 平均质量: 336.4722
• 单一同位素质量: 336.09661989
• SMILES: C(=O)(NC(C(=O)NCCc1c(ccs1)C)(C)C)c1sccc1
• Canonical SMILES: O=C(c1cccs1)NC(C(=O)NCCc1sccc1C)(C)C
• InChI: InChI=1S/C16H20N2O2S2/c1-11-7-10-22-12(11)6-8-17-15(20)16(2,3)18-14(19)13-5-4-9-21-13/h4-5,7,9-10H,6,8H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: QDZBIQOVJBADTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.251608
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2961276
• LogD (pH = 7.4): 3.2961276
• Log P: 3.2961276
• 摩尔折射率: 90.3428 cm^3
• 极化性: 34.134113 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.92
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6