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

• ChemBase编号: 714450
• 分子式: C20H22ClFN2O
• 平均质量: 360.8528832
• 单一同位素质量: 360.14046923
• SMILES: C1(CC1)(c1ccc(cc1)Cl)CNC(=O)C(c1c(F)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCC1(CC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H22ClFN2O/c1-24(2)18(16-5-3-4-6-17(16)22)19(25)23-13-20(11-12-20)14-7-9-15(21)10-8-14/h3-10,18H,11-13H2,1-2H3,(H,23,25)
• InChIKey: JVIHODWUWHMROS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.76415
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.25065
• LogD (pH = 7.4): 4.031558
• Log P: 4.0604444
• 摩尔折射率: 98.6058 cm^3
• 极化性: 38.17103 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: 4.1
• LOG S: -5.33
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6