{[4-(butan-2-yloxy)-3-chlorophenyl]methyl}[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]amine

• ChemBase编号: 564646
• 分子式: C15H22ClN5O
• 平均质量: 323.82108
• 单一同位素质量: 323.15128803
• SMILES: n1n[nH]c(n1)CCCNCc1cc(c(OC(CC)C)cc1)Cl
• Canonical SMILES: CCC(Oc1ccc(cc1Cl)CNCCCc1nnn[nH]1)C
• InChI: InChI=1S/C15H22ClN5O/c1-3-11(2)22-14-7-6-12(9-13(14)16)10-17-8-4-5-15-18-20-21-19-15/h6-7,9,11,17H,3-5,8,10H2,1-2H3,(H,18,19,20,21)
• InChIKey: LIESOEAKTZAAER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(butan-2-yloxy)-3-chlorophenyl]methyl}[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]amine
• IUPAC传统名: {[3-chloro-4-(sec-butoxy)phenyl]methyl}[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]amine
• 别名: (4-sec-butoxy-3-chlorobenzyl)[3-(1H-tetrazol-5-yl)propyl]amine

理论计算性质

JChem

• Acid pKa: 4.9015217
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0056641
• LogD (pH = 7.4): 1.0991931
• Log P: 1.0967213
• 摩尔折射率: 89.92 cm^3
• 极化性: 33.743202 Å^3
• 极化表面积: 75.72 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: 5
• 质子供体: 2
• Log P: 2.42
• LOG S: -2.62
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 9