7-methoxy-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine

• ChemBase编号: 585302
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n(cnn1)CCC)CNC1Cc2c(ccc(c2)OC)CC1
• Canonical SMILES: CCCn1cnnc1CNC1CCc2c(C1)cc(cc2)OC
• InChI: InChI=1S/C17H24N4O/c1-3-8-21-12-19-20-17(21)11-18-15-6-4-13-5-7-16(22-2)10-14(13)9-15/h5,7,10,12,15,18H,3-4,6,8-9,11H2,1-2H3
• InChIKey: ZPVCPDLZYUCPAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine
• IUPAC传统名: 7-methoxy-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine
• 别名: (7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41707742
• LogD (pH = 7.4): 1.3164803
• Log P: 2.0285332
• 摩尔折射率: 89.3849 cm^3
• 极化性: 33.664932 Å^3
• 极化表面积: 51.97 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -1.8
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6