N-cyclopentyl-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)pent-4-enamide

• ChemBase编号: 345906
• 分子式: C23H29NO2S
• 平均质量: 383.54686
• 单一同位素质量: 383.19190017
• SMILES: N(C(=O)CCC=C)(Cc1cc(OCCc2sccc2)ccc1)C1CCCC1
• Canonical SMILES: C=CCCC(=O)N(C1CCCC1)Cc1cccc(c1)OCCc1cccs1
• InChI: InChI=1S/C23H29NO2S/c1-2-3-13-23(25)24(20-9-4-5-10-20)18-19-8-6-11-21(17-19)26-15-14-22-12-7-16-27-22/h2,6-8,11-12,16-17,20H,1,3-5,9-10,13-15,18H2
• InChIKey: TXBVZLKIPPEAGO-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)pent-4-enamide
• IUPAC传统名: N-cyclopentyl-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)pent-4-enamide
• 别名: N-cyclopentyl-N-{3-[2-(2-thienyl)ethoxy]benzyl}-4-pentenamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.5502677
• LogD (pH = 7.4): 5.550268
• Log P: 5.550268
• 摩尔折射率: 111.9892 cm^3
• 极化性: 43.344795 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.2
• LOG S: -6.66
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 10