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

• ChemBase编号: 477367
• 分子式: C23H30N2O3S
• 平均质量: 414.5609
• 单一同位素质量: 414.19771383
• SMILES: N(C(=O)CSc1ncccc1)(Cc1cc(OC(C)C)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)CSc1ccccn1)C1CCCC1
• InChI: InChI=1S/C23H30N2O3S/c1-17(2)28-21-14-18(11-12-20(21)27-3)15-25(19-8-4-5-9-19)23(26)16-29-22-10-6-7-13-24-22/h6-7,10-14,17,19H,4-5,8-9,15-16H2,1-3H3
• InChIKey: KJHGWELAPDWUNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)-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): 4.319675
• LogD (pH = 7.4): 4.3224864
• Log P: 4.3225226
• 摩尔折射率: 117.9409 cm^3
• 极化性: 46.01293 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.26
• LOG S: -5.12
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7