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

• ChemBase编号: 629289
• 分子式: C26H29NO3S
• 平均质量: 435.57836
• 单一同位素质量: 435.18681479
• SMILES: C(=O)(N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)c1ccc(cc1)C)C1CCCC1
• InChI: InChI=1S/C26H29NO3S/c1-19-9-12-21(13-10-19)26(28)27(22-6-3-4-7-22)17-20-11-14-24(29-2)25(16-20)30-18-23-8-5-15-31-23/h5,8-16,22H,3-4,6-7,17-18H2,1-2H3
• InChIKey: YCGSPQBMUKSZLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.1858463
• LogD (pH = 7.4): 6.185847
• Log P: 6.185847
• 摩尔折射率: 125.4257 cm^3
• 极化性: 48.11354 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.83
• LOG S: -6.58
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7