2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]acetamide

• ChemBase编号: 606106
• 分子式: C17H22FN3OS
• 平均质量: 335.4394832
• 单一同位素质量: 335.14676156
• SMILES: n1c(scc1C)CCCNC(=O)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCCc1scc(n1)C)C
• InChI: InChI=1S/C17H22FN3OS/c1-12-11-23-15(20-12)8-5-9-19-17(22)16(21(2)3)13-6-4-7-14(18)10-13/h4,6-7,10-11,16H,5,8-9H2,1-3H3,(H,19,22)
• InChIKey: VNQMZEWBEKYKBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.497647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8585088
• LogD (pH = 7.4): 2.1569
• Log P: 2.277494
• 摩尔折射率: 90.5598 cm^3
• 极化性: 34.75106 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: 2.92
• LOG S: -4.14
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7