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

• ChemBase编号: 490535
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: n1c(noc1c1cnc(N(Cc2ccc(F)cc2)C)cc1)C1CC1
• Canonical SMILES: Fc1ccc(cc1)CN(c1ccc(cn1)c1onc(n1)C1CC1)C
• InChI: InChI=1S/C18H17FN4O/c1-23(11-12-2-7-15(19)8-3-12)16-9-6-14(10-20-16)18-21-17(22-24-18)13-4-5-13/h2-3,6-10,13H,4-5,11H2,1H3
• InChIKey: WPBSRTGKXBNNLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4577613
• LogD (pH = 7.4): 4.5388565
• Log P: 4.54
• 摩尔折射率: 101.2135 cm^3
• 极化性: 33.612133 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -5.09
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5