[(4-methoxy-2,5-dimethylphenyl)methyl](methyl){2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine

• ChemBase编号: 455931
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: c1(nnn(c1)CCN(Cc1cc(c(cc1C)OC)C)C)C(=O)N1CCSCC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN(CCn1nnc(c1)C(=O)N1CCSCC1)C
• InChI: InChI=1S/C20H29N5O2S/c1-15-12-19(27-4)16(2)11-17(15)13-23(3)5-6-25-14-18(21-22-25)20(26)24-7-9-28-10-8-24/h11-12,14H,5-10,13H2,1-4H3
• InChIKey: RVZFZQKFLXQRKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxy-2,5-dimethylphenyl)methyl](methyl){2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine
• IUPAC传统名: [(4-methoxy-2,5-dimethylphenyl)methyl](methyl){2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}amine
• 别名: (4-methoxy-2,5-dimethylbenzyl)methyl{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: 0
• LogD (pH = 5.5): -0.10074393
• LogD (pH = 7.4): 1.665836
• Log P: 2.6775208
• 摩尔折射率: 126.3556 cm^3
• 极化性: 43.263012 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 2.37
• LOG S: -3.29
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6