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

• ChemBase编号: 363943
• 分子式: C14H21FN2OS
• 平均质量: 284.3927432
• 单一同位素质量: 284.13586252
• SMILES: c1(C(C(=O)NCCCSC)N(C)C)cc(F)ccc1
• Canonical SMILES: CSCCCNC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C14H21FN2OS/c1-17(2)13(11-6-4-7-12(15)10-11)14(18)16-8-5-9-19-3/h4,6-7,10,13H,5,8-9H2,1-3H3,(H,16,18)
• InChIKey: QFGFOMFBGWAFSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.838871
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.75357604
• LogD (pH = 7.4): 2.0516639
• Log P: 2.1722538
• 摩尔折射率: 79.2032 cm^3
• 极化性: 30.505234 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.97
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7