2-(dimethylamino)-N-({2-[(dimethylamino)methyl]phenyl}methyl)-2-(3-fluorophenyl)-N-methylacetamide

• ChemBase编号: 682711
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: C(=O)(N(Cc1c(CN(C)C)cccc1)C)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(Cc1ccccc1CN(C(=O)C(c1cccc(c1)F)N(C)C)C)C
• InChI: InChI=1S/C21H28FN3O/c1-23(2)14-17-9-6-7-10-18(17)15-25(5)21(26)20(24(3)4)16-11-8-12-19(22)13-16/h6-13,20H,14-15H2,1-5H3
• InChIKey: MQHHGABGTKFNPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-({2-[(dimethylamino)methyl]phenyl}methyl)-2-(3-fluorophenyl)-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-N-({2-[(dimethylamino)methyl]phenyl}methyl)-2-(3-fluorophenyl)-N-methylacetamide
• 别名: 2-(dimethylamino)-N-{2-[(dimethylamino)methyl]benzyl}-2-(3-fluorophenyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3411916
• LogD (pH = 7.4): 1.7289104
• Log P: 3.0535636
• 摩尔折射率: 105.4179 cm^3
• 极化性: 40.397587 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.61
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7