N-{[4-(cyclooctyloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 350453
• 分子式: C26H30N2O2S
• 平均质量: 434.5936
• 单一同位素质量: 434.20279921
• SMILES: N(C(=O)c1sccc1)(Cc1cnccc1)Cc1ccc(OC2CCCCCCC2)cc1
• Canonical SMILES: O=C(c1cccs1)N(Cc1cccnc1)Cc1ccc(cc1)OC1CCCCCCC1
• InChI: InChI=1S/C26H30N2O2S/c29-26(25-11-7-17-31-25)28(20-22-8-6-16-27-18-22)19-21-12-14-24(15-13-21)30-23-9-4-2-1-3-5-10-23/h6-8,11-18,23H,1-5,9-10,19-20H2
• InChIKey: LRYCABHXUNDVNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclooctyloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{[4-(cyclooctyloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• 别名: N-[4-(cyclooctyloxy)benzyl]-N-(3-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.873879
• LogD (pH = 7.4): 5.945121
• Log P: 5.94613
• 摩尔折射率: 125.5674 cm^3
• 极化性: 48.47382 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.29
• LOG S: -6.18
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7