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

• ChemBase编号: 514863
• 分子式: C22H25N3O3S
• 平均质量: 411.5172
• 单一同位素质量: 411.16166268
• SMILES: c1(C(=O)N(Cc2cc(OCCc3sccc3)ccc2)C2CCCC2)nonc1C
• Canonical SMILES: Cc1nonc1C(=O)N(C1CCCC1)Cc1cccc(c1)OCCc1cccs1
• InChI: InChI=1S/C22H25N3O3S/c1-16-21(24-28-23-16)22(26)25(18-7-2-3-8-18)15-17-6-4-9-19(14-17)27-12-11-20-10-5-13-29-20/h4-6,9-10,13-14,18H,2-3,7-8,11-12,15H2,1H3
• InChIKey: FVZYJPXLWSKUCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-methyl-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-cyclopentyl-4-methyl-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-1,2,5-oxadiazole-3-carboxamide
• 别名: N-cyclopentyl-4-methyl-N-{3-[2-(2-thienyl)ethoxy]benzyl}-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2248235
• LogD (pH = 7.4): 4.2248235
• Log P: 4.2248235
• 摩尔折射率: 113.3768 cm^3
• 极化性: 42.517536 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 5.4
• LOG S: -5.88
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8