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

• ChemBase编号: 776688
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(nnn(c1)CCNCc1cc(c(cc1)OC)C)C(=O)N1CCSCC1
• Canonical SMILES: COc1ccc(cc1C)CNCCn1nnc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C18H25N5O2S/c1-14-11-15(3-4-17(14)25-2)12-19-5-6-23-13-16(20-21-23)18(24)22-7-9-26-10-8-22/h3-4,11,13,19H,5-10,12H2,1-2H3
• InChIKey: RHTDCFREWXDYAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxy-3-methylphenyl)methyl]({2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl})amine
• IUPAC传统名: [(4-methoxy-3-methylphenyl)methyl]({2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl})amine
• 别名: (4-methoxy-3-methylbenzyl){2-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2265483
• LogD (pH = 7.4): 0.28777957
• Log P: 1.7810514
• 摩尔折射率: 116.0197 cm^3
• 极化性: 39.66342 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.9
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6