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

• ChemBase编号: 547106
• 分子式: C28H33NO4S
• 平均质量: 479.63092
• 单一同位素质量: 479.21302954
• SMILES: N(C(=O)CCc1c(OC)cccc1)(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)CCc1ccccc1OC)C1CCCC1
• InChI: InChI=1S/C28H33NO4S/c1-31-25-12-6-3-8-22(25)14-16-28(30)29(23-9-4-5-10-23)19-21-13-15-26(32-2)27(18-21)33-20-24-11-7-17-34-24/h3,6-8,11-13,15,17-18,23H,4-5,9-10,14,16,19-20H2,1-2H3
• InChIKey: FRLGVXTWLPVUHM-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}-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-3-(2-methoxyphenyl)propanamide
• 别名: N-cyclopentyl-3-(2-methoxyphenyl)-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.939488
• LogD (pH = 7.4): 5.939488
• Log P: 5.939488
• 摩尔折射率: 135.5001 cm^3
• 极化性: 52.767742 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.52
• LOG S: -6.91
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 9