[(2-fluoro-3-methoxyphenyl)methyl](methyl){[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 343141
• 分子式: C15H20FN3O2
• 平均质量: 293.3366032
• 单一同位素质量: 293.15395512
• SMILES: n1c(noc1CN(Cc1c(c(OC)ccc1)F)C)C(C)C
• Canonical SMILES: COc1cccc(c1F)CN(Cc1onc(n1)C(C)C)C
• InChI: InChI=1S/C15H20FN3O2/c1-10(2)15-17-13(21-18-15)9-19(3)8-11-6-5-7-12(20-4)14(11)16/h5-7,10H,8-9H2,1-4H3
• InChIKey: WKZLMTJLHVRSHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-3-methoxyphenyl)methyl](methyl){[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(2-fluoro-3-methoxyphenyl)methyl][(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine
• 别名: (2-fluoro-3-methoxybenzyl)[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9931695
• LogD (pH = 7.4): 3.2615988
• Log P: 3.2663622
• 摩尔折射率: 79.6618 cm^3
• 极化性: 29.736996 Å^3
• 极化表面积: 51.39 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: 2.29
• LOG S: -2.29
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6