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

• ChemBase编号: 626422
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: n1c(onc1CNC1Cc2c(ccc(c2)OC)CC1)c1occc1
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C18H19N3O3/c1-22-15-7-5-12-4-6-14(9-13(12)10-15)19-11-17-20-18(24-21-17)16-3-2-8-23-16/h2-3,5,7-8,10,14,19H,4,6,9,11H2,1H3
• InChIKey: SKRSPZLSTFUKIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0681682
• LogD (pH = 7.4): 2.7573407
• Log P: 3.2118764
• 摩尔折射率: 100.3369 cm^3
• 极化性: 34.565666 Å^3
• 极化表面积: 73.32 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: 2.81
• LOG S: -2.96
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5