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

• ChemBase编号: 5445
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: Cc1oc(nn1)c1ccc(c(c1)C)c1cc(C(=O)NC2CC2)ccc1C
• Canonical SMILES: Cc1nnc(o1)c1ccc(c(c1)C)c1cc(ccc1C)C(=O)NC1CC1
• InChI: InChI=1S/C21H21N3O2/c1-12-4-5-15(20(25)22-17-7-8-17)11-19(12)18-9-6-16(10-13(18)2)21-24-23-14(3)26-21/h4-6,9-11,17H,7-8H2,1-3H3,(H,22,25)
• InChIKey: UBVTVSINEVHYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
• IUPAC传统名: N-cyclopropyl-4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
• 别名: N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-carboxamide

登记号

• PubChem SID: 99444282; 160968873
• PubChem CID: 10089048

理论计算性质

JChem

• Acid pKa: 15.396204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.316469
• LogD (pH = 7.4): 3.3164694
• Log P: 3.3164697
• 摩尔折射率: 112.9308 cm^3
• 极化性: 39.590652 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.81
• LOG S: -4.02
• 溶解度: 3.33e-02 g/l

详细说明

DrugBank - DB07811

Drug information: experimental