N-cyclopentyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)thiophene-2-carboxamide

• ChemBase编号: 599456
• 分子式: C24H26N2O2S
• 平均质量: 406.54044
• 单一同位素质量: 406.17149908
• SMILES: C(=O)(N(Cc1ccc(cc1)OCCc1ncccc1)C1CCCC1)c1sccc1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccc(cc1)OCCc1ccccn1)c1cccs1
• InChI: InChI=1S/C24H26N2O2S/c27-24(23-9-5-17-29-23)26(21-7-1-2-8-21)18-19-10-12-22(13-11-19)28-16-14-20-6-3-4-15-25-20/h3-6,9-13,15,17,21H,1-2,7-8,14,16,18H2
• InChIKey: HGZMRRNDLDFZFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)thiophene-2-carboxamide
• 别名: N-cyclopentyl-N-{4-[2-(2-pyridinyl)ethoxy]benzyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.742952
• LogD (pH = 7.4): 4.927899
• Log P: 4.9309087
• 摩尔折射率: 115.9416 cm^3
• 极化性: 44.715336 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.56
• LOG S: -6.17
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8