N-[3-(cyclohexyloxy)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide

• ChemBase编号: 673648
• 分子式: C19H29FN2O2
• 平均质量: 336.4441632
• 单一同位素质量: 336.2213064
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)NCCCOC1CCCCC1
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCCOC1CCCCC1)C
• InChI: InChI=1S/C19H29FN2O2/c1-22(2)18(15-9-11-16(20)12-10-15)19(23)21-13-6-14-24-17-7-4-3-5-8-17/h9-12,17-18H,3-8,13-14H2,1-2H3,(H,21,23)
• InChIKey: MQXXOXBWHZTYTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexyloxy)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
• IUPAC传统名: N-[3-(cyclohexyloxy)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
• 别名: N-[3-(cyclohexyloxy)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.957449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4529281
• LogD (pH = 7.4): 2.8265448
• Log P: 2.9762723
• 摩尔折射率: 94.289 cm^3
• 极化性: 36.616894 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.59
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8