2-(dimethylamino)-2-(3-fluorophenyl)-N-{1-[(4-methylphenyl)methyl]cyclopropyl}acetamide

• ChemBase编号: 441959
• 分子式: C21H25FN2O
• 平均质量: 340.4344032
• 单一同位素质量: 340.19509165
• SMILES: C(=O)(NC1(CC1)Cc1ccc(cc1)C)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NC1(CC1)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C21H25FN2O/c1-15-7-9-16(10-8-15)14-21(11-12-21)23-20(25)19(24(2)3)17-5-4-6-18(22)13-17/h4-10,13,19H,11-12,14H2,1-3H3,(H,23,25)
• InChIKey: MSRMEZWKGPXFEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-{1-[(4-methylphenyl)methyl]cyclopropyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-{1-[(4-methylphenyl)methyl]cyclopropyl}acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[1-(4-methylbenzyl)cyclopropyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.014682
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6620097
• LogD (pH = 7.4): 3.9595137
• Log P: 4.0799065
• 摩尔折射率: 98.8755 cm^3
• 极化性: 38.069504 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.06
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6