N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 700384
• 分子式: C25H28N2O3S2
• 平均质量: 468.63142
• 单一同位素质量: 468.15413477
• SMILES: N(C(=O)CSc1ncccc1)(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)CSc1ccccn1)C1CCCC1
• InChI: InChI=1S/C25H28N2O3S2/c1-29-22-12-11-19(15-23(22)30-17-21-9-6-14-31-21)16-27(20-7-2-3-8-20)25(28)18-32-24-10-4-5-13-26-24/h4-6,9-15,20H,2-3,7-8,16-18H2,1H3
• InChIKey: LPEVRUWDQLCTOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 18.709517
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1836467
• LogD (pH = 7.4): 5.186458
• Log P: 5.186494
• 摩尔折射率: 130.276 cm^3
• 极化性: 50.574978 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 4.83
• LOG S: -6.55
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9