2,4-difluoro-3-methoxy-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 458788
• 分子式: C17H19F2NO2S
• 平均质量: 339.4000664
• 单一同位素质量: 339.11045629
• SMILES: c1(C(=O)N(Cc2cscc2)CC(C)C)c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N(Cc1cscc1)CC(C)C
• InChI: InChI=1S/C17H19F2NO2S/c1-11(2)8-20(9-12-6-7-23-10-12)17(21)13-4-5-14(18)16(22-3)15(13)19/h4-7,10-11H,8-9H2,1-3H3
• InChIKey: JFZZQFRYYGSWCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-difluoro-3-methoxy-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: 2,4-difluoro-3-methoxy-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)benzamide
• 别名: 2,4-difluoro-N-isobutyl-3-methoxy-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.148189
• LogD (pH = 7.4): 4.148189
• Log P: 4.148189
• 摩尔折射率: 87.2884 cm^3
• 极化性: 32.55261 Å^3
• 极化表面积: 29.54 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: 0
• Log P: 4.06
• LOG S: -5.14
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6