2-(dimethylamino)-2-(2-fluorophenyl)-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}acetamide

• ChemBase编号: 569621
• 分子式: C18H24FN3OS
• 平均质量: 349.4660632
• 单一同位素质量: 349.16241162
• SMILES: n1c(scc1CCNC(=O)C(c1c(F)cccc1)N(C)C)C(C)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCCc1csc(n1)C(C)C)C
• InChI: InChI=1S/C18H24FN3OS/c1-12(2)18-21-13(11-24-18)9-10-20-17(23)16(22(3)4)14-7-5-6-8-15(14)19/h5-8,11-12,16H,9-10H2,1-4H3,(H,20,23)
• InChIKey: JYXBGDOULISFLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.16461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4213638
• LogD (pH = 7.4): 3.2034538
• Log P: 3.2323549
• 摩尔折射率: 95.0062 cm^3
• 极化性: 36.58769 Å^3
• 极化表面积: 45.23 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: 2.99
• LOG S: -4.3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7