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

• ChemBase编号: 315537
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1(ncnc1)c1ccc(CN(Cc2cc(OC)ccc2)CC=C)cc1
• Canonical SMILES: C=CCN(Cc1cccc(c1)OC)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H22N4O/c1-3-11-23(14-18-5-4-6-20(12-18)25-2)13-17-7-9-19(10-8-17)24-16-21-15-22-24/h3-10,12,15-16H,1,11,13-14H2,2H3
• InChIKey: GCPGYKKNICOVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methoxyphenyl)methyl](prop-2-en-1-yl){[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: [(3-methoxyphenyl)methyl](prop-2-en-1-yl){[4-(1,2,4-triazol-1-yl)phenyl]methyl}amine
• 别名: N-(3-methoxybenzyl)-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.99818826
• LogD (pH = 7.4): 2.772204
• Log P: 3.611993
• 摩尔折射率: 102.375 cm^3
• 极化性: 39.154396 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.04
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8