{[4-(butan-2-yloxy)-3-chlorophenyl]methyl}[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 549437
• 分子式: C17H25ClN4O
• 平均质量: 336.8596
• 单一同位素质量: 336.17168912
• SMILES: n1(c(nnc1)CNCc1cc(c(OC(CC)C)cc1)Cl)CCC
• Canonical SMILES: CCCn1cnnc1CNCc1ccc(c(c1)Cl)OC(CC)C
• InChI: InChI=1S/C17H25ClN4O/c1-4-8-22-12-20-21-17(22)11-19-10-14-6-7-16(15(18)9-14)23-13(3)5-2/h6-7,9,12-13,19H,4-5,8,10-11H2,1-3H3
• InChIKey: WFVXABRVFTYXCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(butan-2-yloxy)-3-chlorophenyl]methyl}[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: {[3-chloro-4-(sec-butoxy)phenyl]methyl}[(4-propyl-1,2,4-triazol-3-yl)methyl]amine
• 别名: (4-sec-butoxy-3-chlorobenzyl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6757387
• LogD (pH = 7.4): 2.974026
• Log P: 3.0955977
• 摩尔折射率: 95.5453 cm^3
• 极化性: 36.43334 Å^3
• 极化表面积: 51.97 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: 1
• Log P: 2.26
• LOG S: -2.58
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 9