4-{[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]methyl}-N-methylbenzamide

• ChemBase编号: 648006
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(C(C(=O)NCc2ccc(C(=O)NC)cc2)N(C)C)cc(F)ccc1
• Canonical SMILES: CNC(=O)c1ccc(cc1)CNC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C19H22FN3O2/c1-21-18(24)14-9-7-13(8-10-14)12-22-19(25)17(23(2)3)15-5-4-6-16(20)11-15/h4-11,17H,12H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: MDHXJTSSAVEPAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]methyl}-N-methylbenzamide
• IUPAC传统名: 4-{[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]methyl}-N-methylbenzamide
• 别名: 4-({[(dimethylamino)(3-fluorophenyl)acetyl]amino}methyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.279522
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5445949
• LogD (pH = 7.4): 1.8423332
• Log P: 1.962807
• 摩尔折射率: 95.9536 cm^3
• 极化性: 36.191113 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.16
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6