N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(dimethylamino)-2-(4-fluorophenyl)acetamide

• ChemBase编号: 756728
• 分子式: C18H22FN3OS
• 平均质量: 347.4501832
• 单一同位素质量: 347.14676156
• SMILES: n1c(sc2c1CCC2)CCNC(=O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)NCCc1sc2c(n1)CCC2)N(C)C
• InChI: InChI=1S/C18H22FN3OS/c1-22(2)17(12-6-8-13(19)9-7-12)18(23)20-11-10-16-21-14-4-3-5-15(14)24-16/h6-9,17H,3-5,10-11H2,1-2H3,(H,20,23)
• InChIKey: ZCBLIXNBYVZMLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.498911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3473707
• LogD (pH = 7.4): 2.721768
• Log P: 2.8715036
• 摩尔折射率: 93.6088 cm^3
• 极化性: 35.78862 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.37
• LOG S: -4.61
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6