N-cyclopentyl-2-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)propanamide

• ChemBase编号: 695813
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: c1(nonc1C)OCCNC(C(=O)NC1CCCC1)C
• Canonical SMILES: CC(C(=O)NC1CCCC1)NCCOc1nonc1C
• InChI: InChI=1S/C13H22N4O3/c1-9(12(18)15-11-5-3-4-6-11)14-7-8-19-13-10(2)16-20-17-13/h9,11,14H,3-8H2,1-2H3,(H,15,18)
• InChIKey: YTSJPLLWSIKYKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)propanamide
• IUPAC传统名: N-cyclopentyl-2-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)propanamide
• 别名: N-cyclopentyl-2-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)propanamide

理论计算性质

JChem

• Acid pKa: 14.672459
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7774247
• LogD (pH = 7.4): -0.050423328
• Log P: 0.584027
• 摩尔折射率: 74.2318 cm^3
• 极化性: 28.3792 Å^3
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.98
• LOG S: -2.95
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 7