2-(3-{[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenyl)ethan-1-amine

• ChemBase编号: 472276
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(noc1CN(Cc1cc(ccc1)CCN)C)c1cnccc1
• Canonical SMILES: NCCc1cccc(c1)CN(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C18H21N5O/c1-23(12-15-5-2-4-14(10-15)7-8-19)13-17-21-18(22-24-17)16-6-3-9-20-11-16/h2-6,9-11H,7-8,12-13,19H2,1H3
• InChIKey: NOFLIKPXNVCDKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-(3-{[methyl({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}phenyl)ethanamine
• 别名: 2-{3-[(methyl{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]phenyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5779388
• LogD (pH = 7.4): -0.33514687
• Log P: 2.1458404
• 摩尔折射率: 105.639 cm^3
• 极化性: 36.60064 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.7
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7