4-({[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)-6,8-dimethyl-2H-chromen-2-one

• ChemBase编号: 816589
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(c(nnc1)CNCc1c2c(oc(=O)c1)c(cc(c2)C)C)C1CCCCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CNCc1nncn1C1CCCCC1)cc(=O)o2
• InChI: InChI=1S/C21H26N4O2/c1-14-8-15(2)21-18(9-14)16(10-20(26)27-21)11-22-12-19-24-23-13-25(19)17-6-4-3-5-7-17/h8-10,13,17,22H,3-7,11-12H2,1-2H3
• InChIKey: QUHLAIJLUXXMGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)-6,8-dimethyl-2H-chromen-2-one
• IUPAC传统名: 4-({[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]amino}methyl)-6,8-dimethylchromen-2-one
• 别名: 4-({[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)-6,8-dimethyl-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.970336
• LogD (pH = 7.4): 2.857198
• Log P: 2.896189
• 摩尔折射率: 107.1413 cm^3
• 极化性: 40.202724 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.23
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5