N-[3-({[1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoyl}amino)-2-methylphenyl]-2-methoxyacetamide

• ChemBase编号: 445241
• 分子式: C20H24FN3O4
• 平均质量: 389.4206632
• 单一同位素质量: 389.17508448
• SMILES: C(=O)(Nc1c(c(NC(=O)COC)ccc1)C)NC(c1cc(c(cc1)OC)F)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)NC(c1ccc(c(c1)F)OC)C
• InChI: InChI=1S/C20H24FN3O4/c1-12-16(23-19(25)11-27-3)6-5-7-17(12)24-20(26)22-13(2)14-8-9-18(28-4)15(21)10-14/h5-10,13H,11H2,1-4H3,(H,23,25)(H2,22,24,26)
• InChIKey: UZQRKFCKYIFHOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoyl}amino)-2-methylphenyl]-2-methoxyacetamide
• IUPAC传统名: N-[3-({[1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoyl}amino)-2-methylphenyl]-2-methoxyacetamide
• 别名: N-{3-[({[1-(3-fluoro-4-methoxyphenyl)ethyl]amino}carbonyl)amino]-2-methylphenyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.805494
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8041756
• LogD (pH = 7.4): 2.8041742
• Log P: 2.8041759
• 摩尔折射率: 106.563 cm^3
• 极化性: 39.189022 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.87
• LOG S: -4.49
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7