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

• ChemBase编号: 570959
• 分子式: C21H27NO4S
• 平均质量: 389.50838
• 单一同位素质量: 389.16607935
• SMILES: N(C(=O)COC)(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1
• Canonical SMILES: COCC(=O)N(C1CCCC1)Cc1ccc(c(c1)OCc1cccs1)OC
• InChI: InChI=1S/C21H27NO4S/c1-24-15-21(23)22(17-6-3-4-7-17)13-16-9-10-19(25-2)20(12-16)26-14-18-8-5-11-27-18/h5,8-12,17H,3-4,6-7,13-15H2,1-2H3
• InChIKey: HOHKOPHPSWFEQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.761538
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6441293
• LogD (pH = 7.4): 3.6441293
• Log P: 3.6441293
• 摩尔折射率: 106.1674 cm^3
• 极化性: 41.363766 Å^3
• 极化表面积: 48.0 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: 3.63
• LOG S: -3.85
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7