5-({[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]carbamoyl}amino)-2-fluoro-N-methylbenzamide

• ChemBase编号: 638838
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: c1(C(=O)NC)c(ccc(NC(=O)NCc2cc3c(OC(C3)(C)C)cc2)c1)F
• Canonical SMILES: CNC(=O)c1cc(ccc1F)NC(=O)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C20H22FN3O3/c1-20(2)10-13-8-12(4-7-17(13)27-20)11-23-19(26)24-14-5-6-16(21)15(9-14)18(25)22-3/h4-9H,10-11H2,1-3H3,(H,22,25)(H2,23,24,26)
• InChIKey: JPYMIYHBZAYGMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]carbamoyl}amino)-2-fluoro-N-methylbenzamide
• IUPAC传统名: 5-({[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]carbamoyl}amino)-2-fluoro-N-methylbenzamide
• 别名: 5-[({[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}carbonyl)amino]-2-fluoro-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.748784
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.621947
• LogD (pH = 7.4): 2.6219454
• Log P: 2.621947
• 摩尔折射率: 102.1283 cm^3
• 极化性: 37.54569 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.86
• LOG S: -4.35
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4