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

• ChemBase编号: 669328
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: C1(CC1)(CNC(=O)C(c1cc(F)ccc1)N(C)C)COC
• Canonical SMILES: COCC1(CNC(=O)C(c2cccc(c2)F)N(C)C)CC1
• InChI: InChI=1S/C16H23FN2O2/c1-19(2)14(12-5-4-6-13(17)9-12)15(20)18-10-16(7-8-16)11-21-3/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,18,20)
• InChIKey: FYLSSHZXBNEQGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.761219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26628712
• LogD (pH = 7.4): 1.5643643
• Log P: 1.6849511
• 摩尔折射率: 80.2319 cm^3
• 极化性: 31.10398 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 1.42
• LOG S: -2.56
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7