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

• ChemBase编号: 821267
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(noc1CCNC1Cc2c(ccc(c2)OC)CC1)c1cnccc1
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H22N4O2/c1-25-18-7-5-14-4-6-17(11-16(14)12-18)22-10-8-19-23-20(24-26-19)15-3-2-9-21-13-15/h2-3,5,7,9,12-13,17,22H,4,6,8,10-11H2,1H3
• InChIKey: KNLRIZAIMVMRBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20090225
• LogD (pH = 7.4): 0.85311466
• Log P: 3.1132934
• 摩尔折射率: 110.6143 cm^3
• 极化性: 38.54378 Å^3
• 极化表面积: 73.07 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: 1.71
• LOG S: -2.2
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 6