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

• ChemBase编号: 718479
• 分子式: C26H29NO4S
• 平均质量: 451.57776
• 单一同位素质量: 451.18172941
• SMILES: C(=O)(c1c(OC)cccc1)N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)c1ccccc1OC)C1CCCC1
• InChI: InChI=1S/C26H29NO4S/c1-29-23-12-6-5-11-22(23)26(28)27(20-8-3-4-9-20)17-19-13-14-24(30-2)25(16-19)31-18-21-10-7-15-32-21/h5-7,10-16,20H,3-4,8-9,17-18H2,1-2H3
• InChIKey: XDUSZORTPXYAIR-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}benzamide
• IUPAC传统名: N-cyclopentyl-2-methoxy-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}benzamide
• 别名: N-cyclopentyl-2-methoxy-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.514754
• LogD (pH = 7.4): 5.514754
• Log P: 5.514754
• 摩尔折射率: 126.8477 cm^3
• 极化性: 48.87139 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.55
• LOG S: -5.89
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7