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

• ChemBase编号: 462215
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: c1(nnn(c1)CCN(Cc1c2c(ccc1OC)cccc2)C)C(=O)N1CCSCC1
• Canonical SMILES: COc1ccc2c(c1CN(CCn1nnc(c1)C(=O)N1CCSCC1)C)cccc2
• InChI: InChI=1S/C22H27N5O2S/c1-25(15-19-18-6-4-3-5-17(18)7-8-21(19)29-2)9-10-27-16-20(23-24-27)22(28)26-11-13-30-14-12-26/h3-8,16H,9-15H2,1-2H3
• InChIKey: YQVKAZFPJNPEEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.14157109
• LogD (pH = 7.4): 1.9090158
• Log P: 2.6401546
• 摩尔折射率: 132.7234 cm^3
• 极化性: 47.223255 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: 2.6
• LOG S: -3.93
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6