N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 480860
• 分子式: C17H21FN2OS
• 平均质量: 320.4248432
• 单一同位素质量: 320.13586252
• SMILES: C(=O)(N(Cc1cscc1)CCN(C)C)Cc1cc(F)ccc1
• Canonical SMILES: CN(CCN(C(=O)Cc1cccc(c1)F)Cc1cscc1)C
• InChI: InChI=1S/C17H21FN2OS/c1-19(2)7-8-20(12-15-6-9-22-13-15)17(21)11-14-4-3-5-16(18)10-14/h3-6,9-10,13H,7-8,11-12H2,1-2H3
• InChIKey: VQMDHNBVTZXJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.06341291
• LogD (pH = 7.4): 1.8188052
• Log P: 2.9176652
• 摩尔折射率: 88.9351 cm^3
• 极化性: 33.8519 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 3.13
• LOG S: -4.21
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7