N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)-N-methylacetamide

• ChemBase编号: 361315
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: n1c(noc1CN(C(=O)C(c1cc(F)ccc1)N(C)C)C)C1CC1
• Canonical SMILES: CN(C(C(=O)N(Cc1onc(n1)C1CC1)C)c1cccc(c1)F)C
• InChI: InChI=1S/C17H21FN4O2/c1-21(2)15(12-5-4-6-13(18)9-12)17(23)22(3)10-14-19-16(20-24-14)11-7-8-11/h4-6,9,11,15H,7-8,10H2,1-3H3
• InChIKey: LQFKXEVSDZRUGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)-N-methylacetamide
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)-N-methylacetamide
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9044229
• LogD (pH = 7.4): 2.2373934
• Log P: 2.3701642
• 摩尔折射率: 88.8419 cm^3
• 极化性: 33.242912 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.83
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6