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

• ChemBase编号: 373996
• 分子式: C19H27N5O3S
• 平均质量: 405.51438
• 单一同位素质量: 405.18346075
• SMILES: c1(nnn(c1)CCNCc1cc(c(cc1)OC)OCC)C(=O)N1CCSCC1
• Canonical SMILES: CCOc1cc(CNCCn2nnc(c2)C(=O)N2CCSCC2)ccc1OC
• InChI: InChI=1S/C19H27N5O3S/c1-3-27-18-12-15(4-5-17(18)26-2)13-20-6-7-24-14-16(21-22-24)19(25)23-8-10-28-11-9-23/h4-5,12,14,20H,3,6-11,13H2,1-2H3
• InChIKey: ZIVZYAPAMNPVCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethoxy-4-methoxyphenyl)methyl]({2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl})amine
• IUPAC传统名: [(3-ethoxy-4-methoxyphenyl)methyl]({2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl})amine
• 别名: (3-ethoxy-4-methoxybenzyl){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: 1
• LogD (pH = 5.5): -1.4599237
• LogD (pH = 7.4): 0.1378843
• Log P: 1.4667667
• 摩尔折射率: 122.1903 cm^3
• 极化性: 42.273636 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.16
• LOG S: -3.77
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6