{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}[(2-methoxynaphthalen-1-yl)methyl]methylamine

• ChemBase编号: 571269
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n(cnn1)CCOC)CN(Cc1c2c(ccc1OC)cccc2)C
• Canonical SMILES: COCCn1cnnc1CN(Cc1c(OC)ccc2c1cccc2)C
• InChI: InChI=1S/C19H24N4O2/c1-22(13-19-21-20-14-23(19)10-11-24-2)12-17-16-7-5-4-6-15(16)8-9-18(17)25-3/h4-9,14H,10-13H2,1-3H3
• InChIKey: WYZPHGSXVTZAHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}[(2-methoxynaphthalen-1-yl)methyl]methylamine
• IUPAC传统名: {[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}[(2-methoxynaphthalen-1-yl)methyl]methylamine
• 别名: 1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]-N-[(2-methoxy-1-naphthyl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8966706
• LogD (pH = 7.4): 1.6175838
• Log P: 1.6418666
• 摩尔折射率: 100.5649 cm^3
• 极化性: 39.068584 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.91
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8