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

• ChemBase编号: 659311
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(noc1CNC(CN1Cc2c(CC1)cccc2)C)c1cnccc1
• Canonical SMILES: CC(CN1CCc2c(C1)cccc2)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H23N5O/c1-15(13-25-10-8-16-5-2-3-6-18(16)14-25)22-12-19-23-20(24-26-19)17-7-4-9-21-11-17/h2-7,9,11,15,22H,8,10,12-14H2,1H3
• InChIKey: WWOQXUJQAHQUCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amine
• IUPAC传统名: [1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amine
• 别名: 1-(3,4-dihydroisoquinolin-2(1H)-yl)-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37942705
• LogD (pH = 7.4): 2.1496875
• Log P: 2.7747102
• 摩尔折射率: 112.8634 cm^3
• 极化性: 39.555847 Å^3
• 极化表面积: 67.08 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: 2.11
• LOG S: -2.54
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6