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

• ChemBase编号: 742972
• 分子式: C27H31NO5S
• 平均质量: 481.60374
• 单一同位素质量: 481.1922941
• SMILES: C(=O)(c1c(cc(cc1)OC)OC)N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)N(C1CCCC1)Cc1ccc(c(c1)OCc1cccs1)OC
• InChI: InChI=1S/C27H31NO5S/c1-30-21-11-12-23(25(16-21)32-3)27(29)28(20-7-4-5-8-20)17-19-10-13-24(31-2)26(15-19)33-18-22-9-6-14-34-22/h6,9-16,20H,4-5,7-8,17-18H2,1-3H3
• InChIKey: ZNOQGGRPGGHRIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.3570824
• LogD (pH = 7.4): 5.357083
• Log P: 5.357083
• 摩尔折射率: 133.3109 cm^3
• 极化性: 51.396996 Å^3
• 极化表面积: 57.23 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: 5
• 质子供体: 0
• Log P: 5.57
• LOG S: -5.65
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7