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

• ChemBase编号: 5467
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: O=C(NCC1CC1)c1ccc(cc1)c1c(C)ccc(c1)c1nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)c1ccc(c(c1)c1ccc(cc1)C(=O)NCC1CC1)C
• InChI: InChI=1S/C21H21N3O2/c1-13-3-6-18(21-24-23-14(2)26-21)11-19(13)16-7-9-17(10-8-16)20(25)22-12-15-4-5-15/h3,6-11,15H,4-5,12H2,1-2H3,(H,22,25)
• InChIKey: FOHZGCHKLPIBBX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 99444305; 160968895
• PubChem CID: 21078798

理论计算性质

JChem

• Acid pKa: 14.906275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1180599
• LogD (pH = 7.4): 3.1180608
• Log P: 3.1180608
• 摩尔折射率: 112.6204 cm^3
• 极化性: 39.66839 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.91
• LOG S: -4.08
• 溶解度: 2.88e-02 g/l

详细说明

DrugBank - DB07834

Drug information: experimental