2-(dimethylamino)-2-(3-fluorophenyl)-N-(3-hydroxypropyl)acetamide

• ChemBase编号: 627007
• 分子式: C13H19FN2O2
• 平均质量: 254.3005632
• 单一同位素质量: 254.14305608
• SMILES: c1(C(C(=O)NCCCO)N(C)C)cc(F)ccc1
• Canonical SMILES: OCCCNC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C13H19FN2O2/c1-16(2)12(13(18)15-7-4-8-17)10-5-3-6-11(14)9-10/h3,5-6,9,12,17H,4,7-8H2,1-2H3,(H,15,18)
• InChIKey: KCUVUUIRFUEZSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(3-hydroxypropyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(3-hydroxypropyl)acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(3-hydroxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.652851
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8848023
• LogD (pH = 7.4): 0.4132852
• Log P: 0.5338753
• 摩尔折射率: 68.5236 cm^3
• 极化性: 26.247812 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 0.78
• LOG S: -1.72
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6