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

• ChemBase编号: 704551
• 分子式: C27H30N2O4S
• 平均质量: 478.6031
• 单一同位素质量: 478.19262845
• SMILES: C(=O)(N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)c1ccc(cc1)NC(=O)C)C1CCCC1
• InChI: InChI=1S/C27H30N2O4S/c1-19(30)28-22-12-10-21(11-13-22)27(31)29(23-6-3-4-7-23)17-20-9-14-25(32-2)26(16-20)33-18-24-8-5-15-34-24/h5,8-16,23H,3-4,6-7,17-18H2,1-2H3,(H,28,30)
• InChIKey: WBLRAQXARYCSII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.754448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9101353
• LogD (pH = 7.4): 4.9101353
• Log P: 4.9101357
• 摩尔折射率: 135.2475 cm^3
• 极化性: 51.235588 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 4.82
• LOG S: -6.71
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8