N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 487518
• 分子式: C20H27N3O4S
• 平均质量: 405.51108
• 单一同位素质量: 405.17222736
• SMILES: o1c(nnc1CC)SCC(=O)N(Cc1c(ccc(c1)OC)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1CN(C(=O)CSc1nnc(o1)CC)C1CCCC1)OC
• InChI: InChI=1S/C20H27N3O4S/c1-4-18-21-22-20(27-18)28-13-19(24)23(15-7-5-6-8-15)12-14-11-16(25-2)9-10-17(14)26-3/h9-11,15H,4-8,12-13H2,1-3H3
• InChIKey: ZKOLQXAKVJTWMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• 别名: N-cyclopentyl-N-(2,5-dimethoxybenzyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 18.63029
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6616447
• LogD (pH = 7.4): 2.6616447
• Log P: 2.6616447
• 摩尔折射率: 110.0834 cm^3
• 极化性: 42.004417 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.24
• LOG S: -4.07
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 9