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

• ChemBase编号: 538808
• 分子式: C19H27N5O3S
• 平均质量: 405.51438
• 单一同位素质量: 405.18346075
• SMILES: c1(nnn(c1)CCN(Cc1c(ccc(c1)OC)OC)C)C(=O)N1CCSCC1
• Canonical SMILES: COc1ccc(cc1CN(CCn1nnc(c1)C(=O)N1CCSCC1)C)OC
• InChI: InChI=1S/C19H27N5O3S/c1-22(13-15-12-16(26-2)4-5-18(15)27-3)6-7-24-14-17(20-21-24)19(25)23-8-10-28-11-9-23/h4-5,12,14H,6-11,13H2,1-3H3
• InChIKey: ZNXYLYYAVYTVHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,5-dimethoxyphenyl)methyl](methyl){2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine
• IUPAC传统名: [(2,5-dimethoxyphenyl)methyl](methyl){2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}amine
• 别名: (2,5-dimethoxybenzyl)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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.39729044
• LogD (pH = 7.4): 1.1943882
• Log P: 1.4930067
• 摩尔折射率: 122.7364 cm^3
• 极化性: 42.2716 Å^3
• 极化表面积: 72.72 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: 7
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.01
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6