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

• ChemBase编号: 554227
• 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(c(OC)ccc1)OC)C)C(=O)N1CCSCC1
• Canonical SMILES: COc1c(cccc1OC)CN(CCn1nnc(c1)C(=O)N1CCSCC1)C
• InChI: InChI=1S/C19H27N5O3S/c1-22(13-15-5-4-6-17(26-2)18(15)27-3)7-8-24-14-16(20-21-24)19(25)23-9-11-28-12-10-23/h4-6,14H,7-13H2,1-3H3
• InChIKey: ZDNPPYDZRJRRQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-dimethoxyphenyl)methyl](methyl){2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine
• IUPAC传统名: [(2,3-dimethoxyphenyl)methyl](methyl){2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}amine
• 别名: (2,3-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): -0.43488386
• LogD (pH = 7.4): 1.1745399
• Log P: 1.4930067
• 摩尔折射率: 122.7364 cm^3
• 极化性: 42.27399 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: 1.16
• LOG S: -1.8
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6