[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl][(8-methoxy-2H-chromen-3-yl)methyl]methylamine

• ChemBase编号: 374942
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(n(cnn1)CC)CN(CC1=Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN(Cc1nncn1CC)C
• InChI: InChI=1S/C17H22N4O2/c1-4-21-12-18-19-16(21)10-20(2)9-13-8-14-6-5-7-15(22-3)17(14)23-11-13/h5-8,12H,4,9-11H2,1-3H3
• InChIKey: OJAIYZRJRYEJHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-4H-1,2,4-triazol-3-yl)methyl][(8-methoxy-2H-chromen-3-yl)methyl]methylamine
• IUPAC传统名: [(4-ethyl-1,2,4-triazol-3-yl)methyl][(8-methoxy-2H-chromen-3-yl)methyl]methylamine
• 别名: 1-(4-ethyl-4H-1,2,4-triazol-3-yl)-N-[(8-methoxy-2H-chromen-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3065993
• LogD (pH = 7.4): 0.9691666
• Log P: 0.9895848
• 摩尔折射率: 92.397 cm^3
• 极化性: 34.332165 Å^3
• 极化表面积: 52.41 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: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.35
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6