N,N-dimethyl-4-[({2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amino)methyl]aniline

• ChemBase编号: 338066
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1(nnn(c1)CCNCc1ccc(N(C)C)cc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nnn(c1)CCNCc1ccc(cc1)N(C)C)N1CCSCC1
• InChI: InChI=1S/C18H26N6OS/c1-22(2)16-5-3-15(4-6-16)13-19-7-8-24-14-17(20-21-24)18(25)23-9-11-26-12-10-23/h3-6,14,19H,7-13H2,1-2H3
• InChIKey: LYNXFYILTOKKHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[({2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amino)methyl]aniline
• IUPAC传统名: N,N-dimethyl-4-[({2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}amino)methyl]aniline
• 别名: N,N-dimethyl-4-[({2-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amino)methyl]aniline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5733695
• LogD (pH = 7.4): -0.10656735
• Log P: 1.5333451
• 摩尔折射率: 118.9439 cm^3
• 极化性: 40.19414 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -4.14
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6