N-cyclopentyl-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)cyclobutanecarboxamide

• ChemBase编号: 568375
• 分子式: C23H29NO2S
• 平均质量: 383.54686
• 单一同位素质量: 383.19190017
• SMILES: C(=O)(N(Cc1cc(OCCc2sccc2)ccc1)C1CCCC1)C1CCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cccc(c1)OCCc1cccs1)C1CCC1
• InChI: InChI=1S/C23H29NO2S/c25-23(19-7-4-8-19)24(20-9-1-2-10-20)17-18-6-3-11-21(16-18)26-14-13-22-12-5-15-27-22/h3,5-6,11-12,15-16,19-20H,1-2,4,7-10,13-14,17H2
• InChIKey: QBOXNAVDLIIEBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.488947
• LogD (pH = 7.4): 5.488948
• Log P: 5.488948
• 摩尔折射率: 110.1164 cm^3
• 极化性: 42.854458 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 5.01
• LOG S: -5.41
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8