{[3-(4-chlorophenoxy)phenyl]methyl}({3-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl})amine

• ChemBase编号: 736977
• 分子式: C23H26ClN5O3
• 平均质量: 455.93724
• 单一同位素质量: 455.1724174
• SMILES: c1(nnn(c1)CCCNCc1cc(Oc2ccc(Cl)cc2)ccc1)C(=O)N1CCOCC1
• Canonical SMILES: Clc1ccc(cc1)Oc1cccc(c1)CNCCCn1nnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H26ClN5O3/c24-19-5-7-20(8-6-19)32-21-4-1-3-18(15-21)16-25-9-2-10-29-17-22(26-27-29)23(30)28-11-13-31-14-12-28/h1,3-8,15,17,25H,2,9-14,16H2
• InChIKey: GABZCAQCLMBPPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-chlorophenoxy)phenyl]methyl}({3-[4-(morpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl})amine
• IUPAC传统名: {[3-(4-chlorophenoxy)phenyl]methyl}({3-[4-(morpholine-4-carbonyl)-1,2,3-triazol-1-yl]propyl})amine
• 别名: N-[3-(4-chlorophenoxy)benzyl]-3-[4-(4-morpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17434812
• LogD (pH = 7.4): 0.8550949
• Log P: 3.0099337
• 摩尔折射率: 134.1407 cm^3
• 极化性: 47.05244 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.64
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9