7-methoxy-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalen-2-amine

• ChemBase编号: 334232
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(noc1CNC1Cc2c(ccc(c2)OC)CC1)c1cnccc1
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H20N4O2/c1-24-17-7-5-13-4-6-16(9-15(13)10-17)21-12-18-22-19(23-25-18)14-3-2-8-20-11-14/h2-3,5,7-8,10-11,16,21H,4,6,9,12H2,1H3
• InChIKey: SBFQHIWFSPPDPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalen-2-amine
• IUPAC传统名: 7-methoxy-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalen-2-amine
• 别名: (7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6596086
• LogD (pH = 7.4): 2.3847032
• Log P: 2.9225132
• 摩尔折射率: 105.9149 cm^3
• 极化性: 36.78032 Å^3
• 极化表面积: 73.07 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: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.37
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 5