N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 507468
• 分子式: C17H18F2N2O3S
• 平均质量: 368.3982264
• 单一同位素质量: 368.10061989
• SMILES: c1(c(c(ccc1F)OC)F)CNC(=O)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)C(NC(=O)c1cccs1)(C)C)F
• InChI: InChI=1S/C17H18F2N2O3S/c1-17(2,21-15(22)13-5-4-8-25-13)16(23)20-9-10-11(18)6-7-12(24-3)14(10)19/h4-8H,9H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: RXAGAZJAXHVFHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-{2-[(2,6-difluoro-3-methoxybenzyl)amino]-1,1-dimethyl-2-oxoethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.500005
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7088962
• LogD (pH = 7.4): 2.708893
• Log P: 2.7088962
• 摩尔折射率: 90.4423 cm^3
• 极化性: 33.877808 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 2.54
• LOG S: -4.05
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6