{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 789276
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1cc(c(cc1)OCC)CC=C)C
• Canonical SMILES: C=CCc1cc(ccc1OCC)CN(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C19H28N4O/c1-6-8-17-11-16(9-10-18(17)24-7-2)12-22(5)13-19-21-20-14-23(19)15(3)4/h6,9-11,14-15H,1,7-8,12-13H2,2-5H3
• InChIKey: IXMQWJYPRGGSRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: {[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}[(4-isopropyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: (3-allyl-4-ethoxybenzyl)[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1050045
• LogD (pH = 7.4): 2.8982117
• Log P: 2.928127
• 摩尔折射率: 101.2745 cm^3
• 极化性: 37.99482 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.92
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9