N-cyclopentyl-2-(2-methyl-1,3-thiazol-4-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)acetamide

• ChemBase编号: 558932
• 分子式: C24H28N2O2S2
• 平均质量: 440.62132
• 单一同位素质量: 440.15922015
• SMILES: C(=O)(N(Cc1cc(OCCc2sccc2)ccc1)C1CCCC1)Cc1nc(sc1)C
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cccc(c1)OCCc1cccs1)Cc1csc(n1)C
• InChI: InChI=1S/C24H28N2O2S2/c1-18-25-20(17-30-18)15-24(27)26(21-7-2-3-8-21)16-19-6-4-9-22(14-19)28-12-11-23-10-5-13-29-23/h4-6,9-10,13-14,17,21H,2-3,7-8,11-12,15-16H2,1H3
• InChIKey: GISNZPBAYQEUFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(2-methyl-1,3-thiazol-4-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)acetamide
• IUPAC传统名: N-cyclopentyl-2-(2-methyl-1,3-thiazol-4-yl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)acetamide
• 别名: N-cyclopentyl-2-(2-methyl-1,3-thiazol-4-yl)-N-{3-[2-(2-thienyl)ethoxy]benzyl}acetamide

理论计算性质

JChem

• 极化性: 47.19091 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2652736
• LogD (pH = 7.4): 5.266614
• Log P: 5.2666306
• 摩尔折射率: 122.1152 cm^3

Provided by Chembridge

• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 3
• 质子供体: 0
• Log P: 4.51
• LOG S: -7.29