4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 730492
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N(Cc2ccncc2)CCOC)cc1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)c1noc(n1)C1CC1)Cc1ccncc1
• InChI: InChI=1S/C21H22N4O3/c1-27-13-12-25(14-15-8-10-22-11-9-15)21(26)18-6-2-16(3-7-18)19-23-20(28-24-19)17-4-5-17/h2-3,6-11,17H,4-5,12-14H2,1H3
• InChIKey: DBFCEQBJBVOFND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5835357
• LogD (pH = 7.4): 2.6923995
• Log P: 2.6940308
• 摩尔折射率: 116.2961 cm^3
• 极化性: 40.022564 Å^3
• 极化表面积: 81.35 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: 1.6
• LOG S: -2.02
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 8