N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-4-methyl-N-(pyridin-2-ylmethyl)-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 609570
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c1(C(=O)N(Cc2cc(OCCN(C)C)ccc2)Cc2ncccc2)nonc1C
• Canonical SMILES: CN(CCOc1cccc(c1)CN(C(=O)c1nonc1C)Cc1ccccn1)C
• InChI: InChI=1S/C21H25N5O3/c1-16-20(24-29-23-16)21(27)26(15-18-8-4-5-10-22-18)14-17-7-6-9-19(13-17)28-12-11-25(2)3/h4-10,13H,11-12,14-15H2,1-3H3
• InChIKey: YOGLZNQKCIPVPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-4-methyl-N-(pyridin-2-ylmethyl)-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-4-methyl-N-(pyridin-2-ylmethyl)-1,2,5-oxadiazole-3-carboxamide
• 别名: N-{3-[2-(dimethylamino)ethoxy]benzyl}-4-methyl-N-(2-pyridinylmethyl)-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5345225
• LogD (pH = 7.4): 0.16853993
• Log P: 1.551023
• 摩尔折射率: 110.5483 cm^3
• 极化性: 41.60205 Å^3
• 极化表面积: 84.59 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: 7
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.12
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 8