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

• ChemBase编号: 605717
• 分子式: C23H26ClN5O2S
• 平均质量: 472.00284
• 单一同位素质量: 471.14957378
• SMILES: c1(nnn(c1)CCN(Cc1cc(Oc2ccc(Cl)cc2)ccc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CN(Cc1cccc(c1)Oc1ccc(cc1)Cl)CCn1nnc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C23H26ClN5O2S/c1-27(9-10-29-17-22(25-26-29)23(30)28-11-13-32-14-12-28)16-18-3-2-4-21(15-18)31-20-7-5-19(24)6-8-20/h2-8,15,17H,9-14,16H2,1H3
• InChIKey: BAQTYLHQGWMLDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-chlorophenoxy)phenyl]methyl}(methyl){2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine
• IUPAC传统名: {[3-(4-chlorophenoxy)phenyl]methyl}(methyl){2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}amine
• 别名: N-[3-(4-chlorophenoxy)benzyl]-N-methyl-2-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3879048
• LogD (pH = 7.4): 3.157602
• Log P: 3.912681
• 摩尔折射率: 140.8556 cm^3
• 极化性: 49.405815 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.66
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8