methyl 2-[({3-[(2,3-difluorophenyl)carbamoyl]phenyl}methyl)(methyl)amino]acetate

• ChemBase编号: 759249
• 分子式: C18H18F2N2O3
• 平均质量: 348.3439264
• 单一同位素质量: 348.12854889
• SMILES: C(=O)(Nc1c(c(F)ccc1)F)c1cc(CN(CC(=O)OC)C)ccc1
• Canonical SMILES: COC(=O)CN(Cc1cccc(c1)C(=O)Nc1cccc(c1F)F)C
• InChI: InChI=1S/C18H18F2N2O3/c1-22(11-16(23)25-2)10-12-5-3-6-13(9-12)18(24)21-15-8-4-7-14(19)17(15)20/h3-9H,10-11H2,1-2H3,(H,21,24)
• InChIKey: CHUAQLBFFAXSES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[({3-[(2,3-difluorophenyl)carbamoyl]phenyl}methyl)(methyl)amino]acetate
• IUPAC传统名: methyl 2-[({3-[(2,3-difluorophenyl)carbamoyl]phenyl}methyl)(methyl)amino]acetate
• 别名: methyl [(3-{[(2,3-difluorophenyl)amino]carbonyl}benzyl)(methyl)amino]acetate

理论计算性质

JChem

• Acid pKa: 11.890712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4900937
• LogD (pH = 7.4): 2.9067807
• Log P: 2.9158087
• 摩尔折射率: 91.4207 cm^3
• 极化性: 33.826458 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.5
• LOG S: -3.88
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7