N-cyclopropyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}benzamide

• ChemBase编号: 647541
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: n1c(noc1C)c1cc(C(=O)N(C2CC2)Cc2ccc(SC)cc2)ccc1
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)c1cccc(c1)c1noc(n1)C)C1CC1
• InChI: InChI=1S/C21H21N3O2S/c1-14-22-20(23-26-14)16-4-3-5-17(12-16)21(25)24(18-8-9-18)13-15-6-10-19(27-2)11-7-15/h3-7,10-12,18H,8-9,13H2,1-2H3
• InChIKey: WUEJVEXHMMPYJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}benzamide
• IUPAC传统名: N-cyclopropyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}benzamide
• 别名: N-cyclopropyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[4-(methylthio)benzyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.425036
• LogD (pH = 7.4): 4.4250364
• Log P: 4.4250364
• 摩尔折射率: 119.9804 cm^3
• 极化性: 41.41931 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.96
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6