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

• ChemBase编号: 467095
• 分子式: C23H26N2O2S2
• 平均质量: 426.59474
• 单一同位素质量: 426.14357008
• SMILES: c1(C(=O)N(Cc2cc(OCCc3sccc3)ccc2)C2CCCC2)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N(C1CCCC1)Cc1cccc(c1)OCCc1cccs1
• InChI: InChI=1S/C23H26N2O2S2/c1-17-24-22(16-29-17)23(26)25(19-7-2-3-8-19)15-18-6-4-9-20(14-18)27-12-11-21-10-5-13-28-21/h4-6,9-10,13-14,16,19H,2-3,7-8,11-12,15H2,1H3
• InChIKey: HYAUIKLZNPKZOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.2864623
• LogD (pH = 7.4): 5.2864656
• Log P: 5.2864656
• 摩尔折射率: 118.0638 cm^3
• 极化性: 45.15408 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.14
• LOG S: -7.35
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8