2-(dimethylamino)-2-(3-fluorophenyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 753876
• 分子式: C15H18FN3OS
• 平均质量: 307.3863232
• 单一同位素质量: 307.11546143
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)N(Cc1nccs1)C
• Canonical SMILES: CN(C(C(=O)N(Cc1nccs1)C)c1cccc(c1)F)C
• InChI: InChI=1S/C15H18FN3OS/c1-18(2)14(11-5-4-6-12(16)9-11)15(20)19(3)10-13-17-7-8-21-13/h4-9,14H,10H2,1-3H3
• InChIKey: QTMQLDIMHWZQKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3792233
• LogD (pH = 7.4): 1.7113576
• Log P: 1.844126
• 摩尔折射率: 81.4106 cm^3
• 极化性: 31.164654 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.81
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5