N-cyclopropyl-2-(dimethylamino)-2-(4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 777221
• 分子式: C17H20FN3OS
• 平均质量: 333.4236032
• 单一同位素质量: 333.1311115
• SMILES: C(=O)(N(C1CC1)Cc1nccs1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(C(=O)N(C1CC1)Cc1nccs1)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H20FN3OS/c1-20(2)16(12-3-5-13(18)6-4-12)17(22)21(14-7-8-14)11-15-19-9-10-23-15/h3-6,9-10,14,16H,7-8,11H2,1-2H3
• InChIKey: BWIFXRFRCBNWIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(dimethylamino)-2-(4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(dimethylamino)-2-(4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-cyclopropyl-2-(dimethylamino)-2-(4-fluorophenyl)-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): 0.7431624
• LogD (pH = 7.4): 2.1464353
• Log P: 2.3096905
• 摩尔折射率: 88.6218 cm^3
• 极化性: 34.11413 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6