[(2,5-dimethoxyphenyl)methyl](methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 765833
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1c(ccc(c1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1CN(Cc1nncn1C(C)C)C)OC
• InChI: InChI=1S/C16H24N4O2/c1-12(2)20-11-17-18-16(20)10-19(3)9-13-8-14(21-4)6-7-15(13)22-5/h6-8,11-12H,9-10H2,1-5H3
• InChIKey: KFJGBJIDZAOSIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,5-dimethoxyphenyl)methyl](methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(2,5-dimethoxyphenyl)methyl][(4-isopropyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: (2,5-dimethoxybenzyl)[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]methylamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.31
• 极化表面积: 52.41 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9997837
• LogD (pH = 7.4): 1.3092816
• Log P: 1.315077
• 摩尔折射率: 88.7018 cm^3
• 极化性: 33.381737 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7