N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-4-methyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 313923
• 分子式: C22H25N3O4S
• 平均质量: 427.5166
• 单一同位素质量: 427.1565773
• SMILES: c1(C(=O)N(Cc2cc(OCc3sccc3)c(cc2)OC)C2CCCC2)nonc1C
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)c1nonc1C)C1CCCC1
• InChI: InChI=1S/C22H25N3O4S/c1-15-21(24-29-23-15)22(26)25(17-6-3-4-7-17)13-16-9-10-19(27-2)20(12-16)28-14-18-8-5-11-30-18/h5,8-12,17H,3-4,6-7,13-14H2,1-2H3
• InChIKey: WDMNDXISNOOLFA-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-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-4-methyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.778491
• LogD (pH = 7.4): 3.778491
• Log P: 3.778491
• 摩尔折射率: 114.9746 cm^3
• 极化性: 43.30168 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.81
• LOG S: -4.98
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7