N-[(2,5-dimethylphenyl)methyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 388140
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: C(=O)(NC(C(=O)NCc1c(ccc(c1)C)C)(C)C)c1sccc1
• Canonical SMILES: Cc1ccc(c(c1)CNC(=O)C(NC(=O)c1cccs1)(C)C)C
• InChI: InChI=1S/C18H22N2O2S/c1-12-7-8-13(2)14(10-12)11-19-17(22)18(3,4)20-16(21)15-6-5-9-23-15/h5-10H,11H2,1-4H3,(H,19,22)(H,20,21)
• InChIKey: ZAOXHWIPIVAMPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.249894
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6080062
• LogD (pH = 7.4): 3.6080062
• Log P: 3.6080062
• 摩尔折射率: 93.6287 cm^3
• 极化性: 35.369095 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.42
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5