5-({[2-(3,4-dimethoxyphenyl)propan-2-yl]carbamoyl}amino)-2-fluoro-N-methylbenzamide

• ChemBase编号: 748269
• 分子式: C20H24FN3O4
• 平均质量: 389.4206632
• 单一同位素质量: 389.17508448
• SMILES: c1(C(=O)NC)c(ccc(NC(=O)NC(c2cc(c(cc2)OC)OC)(C)C)c1)F
• Canonical SMILES: CNC(=O)c1cc(ccc1F)NC(=O)NC(c1ccc(c(c1)OC)OC)(C)C
• InChI: InChI=1S/C20H24FN3O4/c1-20(2,12-6-9-16(27-4)17(10-12)28-5)24-19(26)23-13-7-8-15(21)14(11-13)18(25)22-3/h6-11H,1-5H3,(H,22,25)(H2,23,24,26)
• InChIKey: JFCWWERYYASOGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(3,4-dimethoxyphenyl)propan-2-yl]carbamoyl}amino)-2-fluoro-N-methylbenzamide
• IUPAC传统名: 5-({[2-(3,4-dimethoxyphenyl)propan-2-yl]carbamoyl}amino)-2-fluoro-N-methylbenzamide
• 别名: 5-[({[1-(3,4-dimethoxyphenyl)-1-methylethyl]amino}carbonyl)amino]-2-fluoro-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.741138
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4243872
• LogD (pH = 7.4): 2.4243855
• Log P: 2.4243872
• 摩尔折射率: 105.2819 cm^3
• 极化性: 39.050346 Å^3
• 极化表面积: 88.69 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: 4
• 质子供体: 3
• Log P: 2.34
• LOG S: -4.04
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6