[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 784377
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1c(onc1C)C(NCc1cnc(nc1)c1cc2c(cc1)cccc2)CC
• Canonical SMILES: CCC(c1onc(n1)C)NCc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H21N5O/c1-3-19(21-25-14(2)26-27-21)22-11-15-12-23-20(24-13-15)18-9-8-16-6-4-5-7-17(16)10-18/h4-10,12-13,19,22H,3,11H2,1-2H3
• InChIKey: IBJLFINPWZARNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl})amine
• 别名: 1-(3-methyl-1,2,4-oxadiazol-5-yl)-N-{[2-(2-naphthyl)pyrimidin-5-yl]methyl}propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3892546
• LogD (pH = 7.4): 4.1435013
• Log P: 4.1702724
• 摩尔折射率: 116.0296 cm^3
• 极化性: 41.70287 Å^3
• 极化表面积: 76.73 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: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.47
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6